tert-butyl N-[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]propyl]carbamate

C19H35N3O5 — CID 91343912

IUPACtert-butyl N-[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNCC1=CCC(NC(=O)OC(C)(C)C)CO1
InChIInChI=1S/C19H35N3O5/c1-18(2,3)26-16(23)21-11-7-10-20-12-15-9-8-14(13-25-15)22-17(24)27-19(4,5)6/h9,14,20H,7-8,10-13H2,1-6H3,(H,21,23)(H,22,24)
InChIKeyABDMRMZORLMLLV-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.69
Rot. Bonds7

About tert-butyl N-[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]propyl]carbamate

tert-butyl N-[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]propyl]carbamate (PubChem CID 91343912) has the molecular formula C19H35N3O5 and a molecular weight of 385.51 g/mol. Its IUPAC name is tert-butyl N-[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]propyl]carbamate
PubChem CID91343912
Molecular FormulaC19H35N3O5
Molecular Weight385.51 g/mol
Exact Mass385.26
IUPAC Nametert-butyl N-[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNCC1=CCC(NC(=O)OC(C)(C)C)CO1
InChIInChI=1S/C19H35N3O5/c1-18(2,3)26-16(23)21-11-7-10-20-12-15-9-8-14(13-25-15)22-17(24)27-19(4,5)6/h9,14,20H,7-8,10-13H2,1-6H3,(H,21,23)(H,22,24)
InChIKeyABDMRMZORLMLLV-UHFFFAOYSA-N
XLogP2.69
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[[6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91203347
tert-butyl N-[2-methyl-2-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-en-3-yl]oxypropyl]carbamate
CID 124120317
tert-butyl N-[2-(3,4-dihydro-2H-pyran-6-ylmethylamino)ethyl]carbamate
CID 126745508
tert-butyl N-[3-[(3,4-dihydro-2H-pyran-6-ylmethylamino)methyl]cyclobutyl]carbamate
CID 126745580
tert-butyl 3-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]azetidine-1-carboxylate
CID 126745790
tert-butyl 2-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]pyrrolidine-1-carboxylate
CID 126745794
tert-butyl N-[(2S)-1-[[(3R)-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]amino]propan-2-yl]carbamate
CID 126745803
tert-butyl N-[(3R)-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-3-yl]carbamate
CID 143810595
tert-butyl N-[(2R)-1-cyclohexa-1,3-dien-1-yloxy-3-methylbutan-2-yl]carbamate
CID 143973016
tert-butyl N-[2-[(3-amino-1-ethyl-3,6-dihydro-2H-pyridin-4-yl)oxy]ethyl]carbamate
CID 156092535
tert-butyl-[2-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]ethoxy]sulfanium
CID 163544058
tert-butyl (2S)-2-[[(2S)-2-(methoxymethyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxymethyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170026666

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]propyl]carbamate (CID 91343912) is tert-butyl N-[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNCC1=CCC(NC(=O)OC(C)(C)C)CO1.
What is the InChIKey of tert-butyl N-[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]propyl]carbamate?
The InChIKey is ABDMRMZORLMLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3O5/c1-18(2,3)26-16(23)21-11-7-10-20-12-15-9-8-14(13-25-15)22-17(24)27-19(4,5)6/h9,14,20H,7-8,10-13H2,1-6H3,(H,21,23)(H,22,24).
What are the key properties of tert-butyl N-[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]propyl]carbamate?
tert-butyl N-[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]propyl]carbamate has a molecular weight of 385.51 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]propyl]carbamate is sourced from PubChem (CID 91343912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).