benzyl N-[(4S)-5-oxoundecan-4-yl]carbamate

C19H29NO3 — CID 10781916

IUPACbenzyl N-[(4S)-5-oxoundecan-4-yl]carbamate
SMILESCCCCCCC(=O)[C@H](CCC)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H29NO3/c1-3-5-6-10-14-18(21)17(11-4-2)20-19(22)23-15-16-12-8-7-9-13-16/h7-9,12-13,17H,3-6,10-11,14-15H2,1-2H3,(H,20,22)/t17-/m0/s1
InChIKeyCCWBPYDKNUMENJ-KRWDZBQOSA-N
MW319.44 g/mol
LogP4.62
Rot. Bonds11

About benzyl N-[(4S)-5-oxoundecan-4-yl]carbamate

benzyl N-[(4S)-5-oxoundecan-4-yl]carbamate (PubChem CID 10781916) has the molecular formula C19H29NO3 and a molecular weight of 319.44 g/mol. Its IUPAC name is benzyl N-[(4S)-5-oxoundecan-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4S)-5-oxoundecan-4-yl]carbamate
PubChem CID10781916
Molecular FormulaC19H29NO3
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC Namebenzyl N-[(4S)-5-oxoundecan-4-yl]carbamate
SMILESCCCCCCC(=O)[C@H](CCC)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H29NO3/c1-3-5-6-10-14-18(21)17(11-4-2)20-19(22)23-15-16-12-8-7-9-13-16/h7-9,12-13,17H,3-6,10-11,14-15H2,1-2H3,(H,20,22)/t17-/m0/s1
InChIKeyCCWBPYDKNUMENJ-KRWDZBQOSA-N
XLogP4.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl N-[(4S)-5-oxoundecan-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[(4S)-5-oxononan-4-yl]carbamate
CID 10732336
undecyl 2-(phenylmethoxycarbonylamino)pentanoate
CID 91723840
benzyl N-[(4S)-3-methyl-5-oxoundecan-4-yl]carbamate
CID 10688108
4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 71336674
5-hexadecan-5-yloxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 71336676
heptyl 2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 91699712
[3-(ethoxyamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl] hexadecanoate
CID 139769195
ethyl 7-oxo-7-(pentylamino)-2-(phenylmethoxycarbonylamino)heptanoate
CID 10669075
chloromethyl (2S)-2-(phenylmethoxycarbonylamino)hexanoate
CID 171393372
benzyl N-undec-1-en-4-ylcarbamate
CID 10924709
5-butoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 71289865
benzyl N-(1-aminobutyl)carbamate
CID 3840640

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4S)-5-oxoundecan-4-yl]carbamate?
The IUPAC name of benzyl N-[(4S)-5-oxoundecan-4-yl]carbamate (CID 10781916) is benzyl N-[(4S)-5-oxoundecan-4-yl]carbamate.
What is the SMILES notation for benzyl N-[(4S)-5-oxoundecan-4-yl]carbamate?
The canonical SMILES for benzyl N-[(4S)-5-oxoundecan-4-yl]carbamate is CCCCCCC(=O)[C@H](CCC)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(4S)-5-oxoundecan-4-yl]carbamate?
The InChIKey is CCWBPYDKNUMENJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H29NO3/c1-3-5-6-10-14-18(21)17(11-4-2)20-19(22)23-15-16-12-8-7-9-13-16/h7-9,12-13,17H,3-6,10-11,14-15H2,1-2H3,(H,20,22)/t17-/m0/s1.
What are the key properties of benzyl N-[(4S)-5-oxoundecan-4-yl]carbamate?
benzyl N-[(4S)-5-oxoundecan-4-yl]carbamate has a molecular weight of 319.44 g/mol, XLogP of 4.62, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4S)-5-oxoundecan-4-yl]carbamate is sourced from PubChem (CID 10781916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).