tert-butyl N-(4-bromobutyl)-N-methylcarbamate;tert-butyl N-(4-hydroxybutyl)-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-(methylamino)butan-1-ol;oxolane

C39H80BrN3O12 — CID 167695558

IUPACtert-butyl N-(4-bromobutyl)-N-methylcarbamate;tert-butyl N-(4-hydroxybutyl)-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-(methylamino)butan-1-ol;oxolane
SMILESC1CCOC1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CN(CCCCBr)C(=O)OC(C)(C)C.CN(CCCCO)C(=O)OC(C)(C)C.CNCCCCO
InChIInChI=1S/C10H20BrNO2.C10H21NO3.C10H18O5.C5H13NO.C4H8O/c1-10(2,3)14-9(13)12(4)8-6-5-7-11;1-10(2,3)14-9(13)11(4)7-5-6-8-12;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-6-4-2-3-5-7;1-2-4-5-3-1/h5-8H2,1-4H3;12H,5-8H2,1-4H3;1-6H3;6-7H,2-5H2,1H3;1-4H2
InChIKeyXPGJRKLPIIZGKS-UHFFFAOYSA-N
MW862.98 g/mol
LogP8.30
Rot. Bonds12

About tert-butyl N-(4-bromobutyl)-N-methylcarbamate;tert-butyl N-(4-hydroxybutyl)-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-(methylamino)butan-1-ol;oxolane

tert-butyl N-(4-bromobutyl)-N-methylcarbamate;tert-butyl N-(4-hydroxybutyl)-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-(methylamino)butan-1-ol;oxolane (PubChem CID 167695558) has the molecular formula C39H80BrN3O12 and a molecular weight of 862.98 g/mol. Its IUPAC name is tert-butyl N-(4-bromobutyl)-N-methylcarbamate;tert-butyl N-(4-hydroxybutyl)-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-(methylamino)butan-1-ol;oxolane.

Molecular Properties

Compound Nametert-butyl N-(4-bromobutyl)-N-methylcarbamate;tert-butyl N-(4-hydroxybutyl)-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-(methylamino)butan-1-ol;oxolane
PubChem CID167695558
Molecular FormulaC39H80BrN3O12
Molecular Weight862.98 g/mol
Exact Mass861.49
IUPAC Nametert-butyl N-(4-bromobutyl)-N-methylcarbamate;tert-butyl N-(4-hydroxybutyl)-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-(methylamino)butan-1-ol;oxolane
SMILESC1CCOC1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CN(CCCCBr)C(=O)OC(C)(C)C.CN(CCCCO)C(=O)OC(C)(C)C.CNCCCCO
InChIInChI=1S/C10H20BrNO2.C10H21NO3.C10H18O5.C5H13NO.C4H8O/c1-10(2,3)14-9(13)12(4)8-6-5-7-11;1-10(2,3)14-9(13)11(4)7-5-6-8-12;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-6-4-2-3-5-7;1-2-4-5-3-1/h5-8H2,1-4H3;12H,5-8H2,1-4H3;1-6H3;6-7H,2-5H2,1H3;1-4H2
InChIKeyXPGJRKLPIIZGKS-UHFFFAOYSA-N
XLogP8.30
TPSA182.63 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.98
LogP ≤ 58.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(9-bromononyl)-N-methylcarbamate
CID 166638484
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CID 58244816
tert-butyl N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-[2-(2-chloroethoxy)ethoxy]ethanol;2-[2-[2-(methylamino)ethoxy]ethoxy]ethanol
CID 160941269
tert-butyl N-methyl-N-[4-[methyl(morpholine-4-carbonyl)amino]butyl]carbamate
CID 19753787
tert-butyl 5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 163409952
tert-butyl N-methyl-N-[3-(propan-2-ylamino)propyl]carbamate
CID 86663469
methyl 8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octanoate
CID 139703112
tert-butyl N-[2-(2-hydroxyethoxy)ethyl]-N-methylcarbamate;2-[2-(methylamino)ethoxy]ethanol
CID 158283249
3-bromopropyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamic acid
CID 174166406
tert-butyl N-(3-aminopropyl)-N-[4-(methylamino)butyl]carbamate
CID 134854632
tert-butyl N-[3-(hexylamino)propyl]-N-methylcarbamate
CID 107242003
tert-butyl N-[3-[(4-hydroxy-2-methylbutan-2-yl)amino]propyl]-N-methylcarbamate
CID 134513496

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-bromobutyl)-N-methylcarbamate;tert-butyl N-(4-hydroxybutyl)-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-(methylamino)butan-1-ol;oxolane?
The IUPAC name of tert-butyl N-(4-bromobutyl)-N-methylcarbamate;tert-butyl N-(4-hydroxybutyl)-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-(methylamino)butan-1-ol;oxolane (CID 167695558) is tert-butyl N-(4-bromobutyl)-N-methylcarbamate;tert-butyl N-(4-hydroxybutyl)-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-(methylamino)butan-1-ol;oxolane.
What is the SMILES notation for tert-butyl N-(4-bromobutyl)-N-methylcarbamate;tert-butyl N-(4-hydroxybutyl)-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-(methylamino)butan-1-ol;oxolane?
The canonical SMILES for tert-butyl N-(4-bromobutyl)-N-methylcarbamate;tert-butyl N-(4-hydroxybutyl)-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-(methylamino)butan-1-ol;oxolane is C1CCOC1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CN(CCCCBr)C(=O)OC(C)(C)C.CN(CCCCO)C(=O)OC(C)(C)C.CNCCCCO.
What is the InChIKey of tert-butyl N-(4-bromobutyl)-N-methylcarbamate;tert-butyl N-(4-hydroxybutyl)-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-(methylamino)butan-1-ol;oxolane?
The InChIKey is XPGJRKLPIIZGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20BrNO2.C10H21NO3.C10H18O5.C5H13NO.C4H8O/c1-10(2,3)14-9(13)12(4)8-6-5-7-11;1-10(2,3)14-9(13)11(4)7-5-6-8-12;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-6-4-2-3-5-7;1-2-4-5-3-1/h5-8H2,1-4H3;12H,5-8H2,1-4H3;1-6H3;6-7H,2-5H2,1H3;1-4H2.
What are the key properties of tert-butyl N-(4-bromobutyl)-N-methylcarbamate;tert-butyl N-(4-hydroxybutyl)-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-(methylamino)butan-1-ol;oxolane?
tert-butyl N-(4-bromobutyl)-N-methylcarbamate;tert-butyl N-(4-hydroxybutyl)-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-(methylamino)butan-1-ol;oxolane has a molecular weight of 862.98 g/mol, XLogP of 8.30, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-bromobutyl)-N-methylcarbamate;tert-butyl N-(4-hydroxybutyl)-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-(methylamino)butan-1-ol;oxolane is sourced from PubChem (CID 167695558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).