3-aminopropan-1-ol;tert-butyl N-[(E,5E)-5-(dimethylhydrazinylidene)pent-3-enyl]carbamate;tert-butyl N-(3-hydroxypropyl)carbamate;tert-butyl N-[(E)-5-oxopent-3-enyl]carbamate;tert-butyl N-(3-oxopropyl)carbamate

C41H81N7O12 — CID 172965508

IUPAC3-aminopropan-1-ol;tert-butyl N-[(E,5E)-5-(dimethylhydrazinylidene)pent-3-enyl]carbamate;tert-butyl N-(3-hydroxypropyl)carbamate;tert-butyl N-[(E)-5-oxopent-3-enyl]carbamate;tert-butyl N-(3-oxopropyl)carbamate
SMILESCC(C)(C)OC(=O)NCC/C=C/C=O.CC(C)(C)OC(=O)NCCC=O.CC(C)(C)OC(=O)NCCCO.CN(C)/N=C/C=C/CCNC(=O)OC(C)(C)C.NCCCO
InChIInChI=1S/C12H23N3O2.C10H17NO3.C8H17NO3.C8H15NO3.C3H9NO/c1-12(2,3)17-11(16)13-9-7-6-8-10-14-15(4)5;1-10(2,3)14-9(13)11-7-5-4-6-8-12;2*1-8(2,3)12-7(11)9-5-4-6-10;4-2-1-3-5/h6,8,10H,7,9H2,1-5H3,(H,13,16);4,6,8H,5,7H2,1-3H3,(H,11,13);10H,4-6H2,1-3H3,(H,9,11);6H,4-5H2,1-3H3,(H,9,11);5H,1-4H2/b8-6+,14-10+;6-4+;;;
InChIKeyZBGJCMBWYKANAV-HRXWKTLKSA-N
MW864.14 g/mol
LogP4.98
Rot. Bonds17

About 3-aminopropan-1-ol;tert-butyl N-[(E,5E)-5-(dimethylhydrazinylidene)pent-3-enyl]carbamate;tert-butyl N-(3-hydroxypropyl)carbamate;tert-butyl N-[(E)-5-oxopent-3-enyl]carbamate;tert-butyl N-(3-oxopropyl)carbamate

3-aminopropan-1-ol;tert-butyl N-[(E,5E)-5-(dimethylhydrazinylidene)pent-3-enyl]carbamate;tert-butyl N-(3-hydroxypropyl)carbamate;tert-butyl N-[(E)-5-oxopent-3-enyl]carbamate;tert-butyl N-(3-oxopropyl)carbamate (PubChem CID 172965508) has the molecular formula C41H81N7O12 and a molecular weight of 864.14 g/mol. Its IUPAC name is 3-aminopropan-1-ol;tert-butyl N-[(E,5E)-5-(dimethylhydrazinylidene)pent-3-enyl]carbamate;tert-butyl N-(3-hydroxypropyl)carbamate;tert-butyl N-[(E)-5-oxopent-3-enyl]carbamate;tert-butyl N-(3-oxopropyl)carbamate.

Molecular Properties

Compound Name3-aminopropan-1-ol;tert-butyl N-[(E,5E)-5-(dimethylhydrazinylidene)pent-3-enyl]carbamate;tert-butyl N-(3-hydroxypropyl)carbamate;tert-butyl N-[(E)-5-oxopent-3-enyl]carbamate;tert-butyl N-(3-oxopropyl)carbamate
PubChem CID172965508
Molecular FormulaC41H81N7O12
Molecular Weight864.14 g/mol
Exact Mass863.59
IUPAC Name3-aminopropan-1-ol;tert-butyl N-[(E,5E)-5-(dimethylhydrazinylidene)pent-3-enyl]carbamate;tert-butyl N-(3-hydroxypropyl)carbamate;tert-butyl N-[(E)-5-oxopent-3-enyl]carbamate;tert-butyl N-(3-oxopropyl)carbamate
SMILESCC(C)(C)OC(=O)NCC/C=C/C=O.CC(C)(C)OC(=O)NCCC=O.CC(C)(C)OC(=O)NCCCO.CN(C)/N=C/C=C/CCNC(=O)OC(C)(C)C.NCCCO
InChIInChI=1S/C12H23N3O2.C10H17NO3.C8H17NO3.C8H15NO3.C3H9NO/c1-12(2,3)17-11(16)13-9-7-6-8-10-14-15(4)5;1-10(2,3)14-9(13)11-7-5-4-6-8-12;2*1-8(2,3)12-7(11)9-5-4-6-10;4-2-1-3-5/h6,8,10H,7,9H2,1-5H3,(H,13,16);4,6,8H,5,7H2,1-3H3,(H,11,13);10H,4-6H2,1-3H3,(H,9,11);6H,4-5H2,1-3H3,(H,9,11);5H,1-4H2/b8-6+,14-10+;6-4+;;;
InChIKeyZBGJCMBWYKANAV-HRXWKTLKSA-N
XLogP4.98
TPSA269.54 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.14
LogP ≤ 54.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[5-oxo-5-(3-oxopropylamino)pentyl]carbamate
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CID 11160831
tert-butyl N-[(E)-4-oxobut-2-enyl]carbamate
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ethyl (2E,4E,6E)-9-[(2-methylpropan-2-yl)oxycarbonylamino]nona-2,4,6-trienoate
CID 71600473
tert-butyl N-[3-(6-oxohexylamino)propyl]carbamate
CID 142525218
tert-butyl N-[3-[3-aminopropyl(propyl)amino]propyl]carbamate
CID 170082175
tert-butyl N-[6-[8-(6-aminohexanoylamino)octylamino]-6-oxohexyl]carbamate
CID 10576339
tert-butyl N-[5-(6-aminohexanoylamino)pentyl]carbamate
CID 18941878
tert-butyl N-(3-oxopropyl)carbamate;ethyl (E)-4-diethoxyphosphorylbut-2-enoate;ethyl (2E,4E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-2,4-dienoate
CID 158684486
tert-butyl N-(4-aminobutyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
CID 10995997
tert-butyl N-(3-aminopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
CID 11411236
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463

Frequently Asked Questions

What is the IUPAC name of 3-aminopropan-1-ol;tert-butyl N-[(E,5E)-5-(dimethylhydrazinylidene)pent-3-enyl]carbamate;tert-butyl N-(3-hydroxypropyl)carbamate;tert-butyl N-[(E)-5-oxopent-3-enyl]carbamate;tert-butyl N-(3-oxopropyl)carbamate?
The IUPAC name of 3-aminopropan-1-ol;tert-butyl N-[(E,5E)-5-(dimethylhydrazinylidene)pent-3-enyl]carbamate;tert-butyl N-(3-hydroxypropyl)carbamate;tert-butyl N-[(E)-5-oxopent-3-enyl]carbamate;tert-butyl N-(3-oxopropyl)carbamate (CID 172965508) is 3-aminopropan-1-ol;tert-butyl N-[(E,5E)-5-(dimethylhydrazinylidene)pent-3-enyl]carbamate;tert-butyl N-(3-hydroxypropyl)carbamate;tert-butyl N-[(E)-5-oxopent-3-enyl]carbamate;tert-butyl N-(3-oxopropyl)carbamate.
What is the SMILES notation for 3-aminopropan-1-ol;tert-butyl N-[(E,5E)-5-(dimethylhydrazinylidene)pent-3-enyl]carbamate;tert-butyl N-(3-hydroxypropyl)carbamate;tert-butyl N-[(E)-5-oxopent-3-enyl]carbamate;tert-butyl N-(3-oxopropyl)carbamate?
The canonical SMILES for 3-aminopropan-1-ol;tert-butyl N-[(E,5E)-5-(dimethylhydrazinylidene)pent-3-enyl]carbamate;tert-butyl N-(3-hydroxypropyl)carbamate;tert-butyl N-[(E)-5-oxopent-3-enyl]carbamate;tert-butyl N-(3-oxopropyl)carbamate is CC(C)(C)OC(=O)NCC/C=C/C=O.CC(C)(C)OC(=O)NCCC=O.CC(C)(C)OC(=O)NCCCO.CN(C)/N=C/C=C/CCNC(=O)OC(C)(C)C.NCCCO.
What is the InChIKey of 3-aminopropan-1-ol;tert-butyl N-[(E,5E)-5-(dimethylhydrazinylidene)pent-3-enyl]carbamate;tert-butyl N-(3-hydroxypropyl)carbamate;tert-butyl N-[(E)-5-oxopent-3-enyl]carbamate;tert-butyl N-(3-oxopropyl)carbamate?
The InChIKey is ZBGJCMBWYKANAV-HRXWKTLKSA-N. The full InChI is InChI=1S/C12H23N3O2.C10H17NO3.C8H17NO3.C8H15NO3.C3H9NO/c1-12(2,3)17-11(16)13-9-7-6-8-10-14-15(4)5;1-10(2,3)14-9(13)11-7-5-4-6-8-12;2*1-8(2,3)12-7(11)9-5-4-6-10;4-2-1-3-5/h6,8,10H,7,9H2,1-5H3,(H,13,16);4,6,8H,5,7H2,1-3H3,(H,11,13);10H,4-6H2,1-3H3,(H,9,11);6H,4-5H2,1-3H3,(H,9,11);5H,1-4H2/b8-6+,14-10+;6-4+;;;.
What are the key properties of 3-aminopropan-1-ol;tert-butyl N-[(E,5E)-5-(dimethylhydrazinylidene)pent-3-enyl]carbamate;tert-butyl N-(3-hydroxypropyl)carbamate;tert-butyl N-[(E)-5-oxopent-3-enyl]carbamate;tert-butyl N-(3-oxopropyl)carbamate?
3-aminopropan-1-ol;tert-butyl N-[(E,5E)-5-(dimethylhydrazinylidene)pent-3-enyl]carbamate;tert-butyl N-(3-hydroxypropyl)carbamate;tert-butyl N-[(E)-5-oxopent-3-enyl]carbamate;tert-butyl N-(3-oxopropyl)carbamate has a molecular weight of 864.14 g/mol, XLogP of 4.98, 17 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropan-1-ol;tert-butyl N-[(E,5E)-5-(dimethylhydrazinylidene)pent-3-enyl]carbamate;tert-butyl N-(3-hydroxypropyl)carbamate;tert-butyl N-[(E)-5-oxopent-3-enyl]carbamate;tert-butyl N-(3-oxopropyl)carbamate is sourced from PubChem (CID 172965508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).