benzyl N-[(2S,3R)-2-methyl-1-oxodecan-3-yl]carbamate

C19H29NO3 — CID 10757993

IUPACbenzyl N-[(2S,3R)-2-methyl-1-oxodecan-3-yl]carbamate
SMILESCCCCCCC[C@@H](NC(=O)OCc1ccccc1)[C@H](C)C=O
InChIInChI=1S/C19H29NO3/c1-3-4-5-6-10-13-18(16(2)14-21)20-19(22)23-15-17-11-8-7-9-12-17/h7-9,11-12,14,16,18H,3-6,10,13,15H2,1-2H3,(H,20,22)/t16-,18-/m1/s1
InChIKeyZBKWQKOAIRKMDM-SJLPKXTDSA-N
MW319.44 g/mol
LogP4.48
Rot. Bonds11

About benzyl N-[(2S,3R)-2-methyl-1-oxodecan-3-yl]carbamate

benzyl N-[(2S,3R)-2-methyl-1-oxodecan-3-yl]carbamate (PubChem CID 10757993) has the molecular formula C19H29NO3 and a molecular weight of 319.44 g/mol. Its IUPAC name is benzyl N-[(2S,3R)-2-methyl-1-oxodecan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3R)-2-methyl-1-oxodecan-3-yl]carbamate
PubChem CID10757993
Molecular FormulaC19H29NO3
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC Namebenzyl N-[(2S,3R)-2-methyl-1-oxodecan-3-yl]carbamate
SMILESCCCCCCC[C@@H](NC(=O)OCc1ccccc1)[C@H](C)C=O
InChIInChI=1S/C19H29NO3/c1-3-4-5-6-10-13-18(16(2)14-21)20-19(22)23-15-17-11-8-7-9-12-17/h7-9,11-12,14,16,18H,3-6,10,13,15H2,1-2H3,(H,20,22)/t16-,18-/m1/s1
InChIKeyZBKWQKOAIRKMDM-SJLPKXTDSA-N
XLogP4.48
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 ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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benzyl N-undec-1-en-4-ylcarbamate
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benzyl N-(1-hydroxyoctan-3-yl)carbamate
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benzyl N-[(2S,3S)-3-(heptanoylamino)-4-hydroxybutan-2-yl]carbamate
CID 57085302
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CID 91699627
pentadecyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
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ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate
CID 135363968
benzyl N-[(E)-tridec-7-en-6-yl]carbamate
CID 102473068
methyl 8-chloro-2-methyl-3-(phenylmethoxycarbonylamino)octanoate
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ethyl (5R)-3-oxo-5-(phenylmethoxycarbonylamino)dodecanoate
CID 102081203

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3R)-2-methyl-1-oxodecan-3-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3R)-2-methyl-1-oxodecan-3-yl]carbamate (CID 10757993) is benzyl N-[(2S,3R)-2-methyl-1-oxodecan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3R)-2-methyl-1-oxodecan-3-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3R)-2-methyl-1-oxodecan-3-yl]carbamate is CCCCCCC[C@@H](NC(=O)OCc1ccccc1)[C@H](C)C=O.
What is the InChIKey of benzyl N-[(2S,3R)-2-methyl-1-oxodecan-3-yl]carbamate?
The InChIKey is ZBKWQKOAIRKMDM-SJLPKXTDSA-N. The full InChI is InChI=1S/C19H29NO3/c1-3-4-5-6-10-13-18(16(2)14-21)20-19(22)23-15-17-11-8-7-9-12-17/h7-9,11-12,14,16,18H,3-6,10,13,15H2,1-2H3,(H,20,22)/t16-,18-/m1/s1.
What are the key properties of benzyl N-[(2S,3R)-2-methyl-1-oxodecan-3-yl]carbamate?
benzyl N-[(2S,3R)-2-methyl-1-oxodecan-3-yl]carbamate has a molecular weight of 319.44 g/mol, XLogP of 4.48, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3R)-2-methyl-1-oxodecan-3-yl]carbamate is sourced from PubChem (CID 10757993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).