ethyl N-[(2S)-1-cyclohexyl-3-oxopropan-2-yl]carbamate

C12H21NO3 — CID 131720506

IUPACethyl N-[(2S)-1-cyclohexyl-3-oxopropan-2-yl]carbamate
SMILESCCOC(=O)N[C@H](C=O)CC1CCCCC1
InChIInChI=1S/C12H21NO3/c1-2-16-12(15)13-11(9-14)8-10-6-4-3-5-7-10/h9-11H,2-8H2,1H3,(H,13,15)/t11-/m0/s1
InChIKeyYHNZJSDSJYPXAF-NSHDSACASA-N
MW227.30 g/mol
LogP2.27
Rot. Bonds5

About ethyl N-[(2S)-1-cyclohexyl-3-oxopropan-2-yl]carbamate

ethyl N-[(2S)-1-cyclohexyl-3-oxopropan-2-yl]carbamate (PubChem CID 131720506) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is ethyl N-[(2S)-1-cyclohexyl-3-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(2S)-1-cyclohexyl-3-oxopropan-2-yl]carbamate
PubChem CID131720506
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nameethyl N-[(2S)-1-cyclohexyl-3-oxopropan-2-yl]carbamate
SMILESCCOC(=O)N[C@H](C=O)CC1CCCCC1
InChIInChI=1S/C12H21NO3/c1-2-16-12(15)13-11(9-14)8-10-6-4-3-5-7-10/h9-11H,2-8H2,1H3,(H,13,15)/t11-/m0/s1
InChIKeyYHNZJSDSJYPXAF-NSHDSACASA-N
XLogP2.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2S)-1-cyclohexyl-3-oxopropan-2-yl]carbamate?
The IUPAC name of ethyl N-[(2S)-1-cyclohexyl-3-oxopropan-2-yl]carbamate (CID 131720506) is ethyl N-[(2S)-1-cyclohexyl-3-oxopropan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[(2S)-1-cyclohexyl-3-oxopropan-2-yl]carbamate?
The canonical SMILES for ethyl N-[(2S)-1-cyclohexyl-3-oxopropan-2-yl]carbamate is CCOC(=O)N[C@H](C=O)CC1CCCCC1.
What is the InChIKey of ethyl N-[(2S)-1-cyclohexyl-3-oxopropan-2-yl]carbamate?
The InChIKey is YHNZJSDSJYPXAF-NSHDSACASA-N. The full InChI is InChI=1S/C12H21NO3/c1-2-16-12(15)13-11(9-14)8-10-6-4-3-5-7-10/h9-11H,2-8H2,1H3,(H,13,15)/t11-/m0/s1.
What are the key properties of ethyl N-[(2S)-1-cyclohexyl-3-oxopropan-2-yl]carbamate?
ethyl N-[(2S)-1-cyclohexyl-3-oxopropan-2-yl]carbamate has a molecular weight of 227.30 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2S)-1-cyclohexyl-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 131720506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).