tert-butyl N-benzyl-N-(4-methyl-3-oxopent-4-enyl)carbamate

C18H25NO3 — CID 165471507

IUPACtert-butyl N-benzyl-N-(4-methyl-3-oxopent-4-enyl)carbamate
SMILESC=C(C)C(=O)CCN(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO3/c1-14(2)16(20)11-12-19(17(21)22-18(3,4)5)13-15-9-7-6-8-10-15/h6-10H,1,11-13H2,2-5H3
InChIKeyQNMREIAGMSYEPV-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.96
Rot. Bonds6

About tert-butyl N-benzyl-N-(4-methyl-3-oxopent-4-enyl)carbamate

tert-butyl N-benzyl-N-(4-methyl-3-oxopent-4-enyl)carbamate (PubChem CID 165471507) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-(4-methyl-3-oxopent-4-enyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-(4-methyl-3-oxopent-4-enyl)carbamate
PubChem CID165471507
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Nametert-butyl N-benzyl-N-(4-methyl-3-oxopent-4-enyl)carbamate
SMILESC=C(C)C(=O)CCN(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO3/c1-14(2)16(20)11-12-19(17(21)22-18(3,4)5)13-15-9-7-6-8-10-15/h6-10H,1,11-13H2,2-5H3
InChIKeyQNMREIAGMSYEPV-UHFFFAOYSA-N
XLogP3.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-benzyl-N-(4-methoxy-3-oxobutyl)carbamate
CID 165471508
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 12028342
tert-butyl N-benzyl-N-pent-4-enylcarbamate
CID 15840242
tert-butyl N-benzyl-N-(3-oxohept-5-ynyl)carbamate
CID 165465580
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
tert-butyl N-benzyl-N-(3-oxo-4-propoxybutyl)carbamate
CID 165465583
tert-butyl N-benzyl-N-(3,3-dimethyl-4-oxobutyl)carbamate
CID 146629993
tert-butyl N-benzyl-N-[2-(benzylamino)ethyl]carbamate
CID 70021346
tert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
CID 22006348
tert-butyl 3-[2-[2-[2-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 172946115

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-(4-methyl-3-oxopent-4-enyl)carbamate?
The IUPAC name of tert-butyl N-benzyl-N-(4-methyl-3-oxopent-4-enyl)carbamate (CID 165471507) is tert-butyl N-benzyl-N-(4-methyl-3-oxopent-4-enyl)carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-(4-methyl-3-oxopent-4-enyl)carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-(4-methyl-3-oxopent-4-enyl)carbamate is C=C(C)C(=O)CCN(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-benzyl-N-(4-methyl-3-oxopent-4-enyl)carbamate?
The InChIKey is QNMREIAGMSYEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-14(2)16(20)11-12-19(17(21)22-18(3,4)5)13-15-9-7-6-8-10-15/h6-10H,1,11-13H2,2-5H3.
What are the key properties of tert-butyl N-benzyl-N-(4-methyl-3-oxopent-4-enyl)carbamate?
tert-butyl N-benzyl-N-(4-methyl-3-oxopent-4-enyl)carbamate has a molecular weight of 303.40 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-(4-methyl-3-oxopent-4-enyl)carbamate is sourced from PubChem (CID 165471507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).