ethyl N-[(1S,5R)-5-methylcyclohex-2-en-1-yl]carbamate

C10H17NO2 — CID 11116699

IUPACethyl N-[(1S,5R)-5-methylcyclohex-2-en-1-yl]carbamate
SMILESCCOC(=O)N[C@@H]1C=CC[C@@H](C)C1
InChIInChI=1S/C10H17NO2/c1-3-13-10(12)11-9-6-4-5-8(2)7-9/h4,6,8-9H,3,5,7H2,1-2H3,(H,11,12)/t8-,9-/m1/s1
InChIKeyPANLRQJHUDRLJO-RKDXNWHRSA-N
MW183.25 g/mol
LogP2.09
Rot. Bonds2

About ethyl N-[(1S,5R)-5-methylcyclohex-2-en-1-yl]carbamate

ethyl N-[(1S,5R)-5-methylcyclohex-2-en-1-yl]carbamate (PubChem CID 11116699) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is ethyl N-[(1S,5R)-5-methylcyclohex-2-en-1-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1S,5R)-5-methylcyclohex-2-en-1-yl]carbamate
PubChem CID11116699
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Nameethyl N-[(1S,5R)-5-methylcyclohex-2-en-1-yl]carbamate
SMILESCCOC(=O)N[C@@H]1C=CC[C@@H](C)C1
InChIInChI=1S/C10H17NO2/c1-3-13-10(12)11-9-6-4-5-8(2)7-9/h4,6,8-9H,3,5,7H2,1-2H3,(H,11,12)/t8-,9-/m1/s1
InChIKeyPANLRQJHUDRLJO-RKDXNWHRSA-N
XLogP2.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1S,5R)-5-methylcyclohex-2-en-1-yl]carbamate?
The IUPAC name of ethyl N-[(1S,5R)-5-methylcyclohex-2-en-1-yl]carbamate (CID 11116699) is ethyl N-[(1S,5R)-5-methylcyclohex-2-en-1-yl]carbamate.
What is the SMILES notation for ethyl N-[(1S,5R)-5-methylcyclohex-2-en-1-yl]carbamate?
The canonical SMILES for ethyl N-[(1S,5R)-5-methylcyclohex-2-en-1-yl]carbamate is CCOC(=O)N[C@@H]1C=CC[C@@H](C)C1.
What is the InChIKey of ethyl N-[(1S,5R)-5-methylcyclohex-2-en-1-yl]carbamate?
The InChIKey is PANLRQJHUDRLJO-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H17NO2/c1-3-13-10(12)11-9-6-4-5-8(2)7-9/h4,6,8-9H,3,5,7H2,1-2H3,(H,11,12)/t8-,9-/m1/s1.
What are the key properties of ethyl N-[(1S,5R)-5-methylcyclohex-2-en-1-yl]carbamate?
ethyl N-[(1S,5R)-5-methylcyclohex-2-en-1-yl]carbamate has a molecular weight of 183.25 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1S,5R)-5-methylcyclohex-2-en-1-yl]carbamate is sourced from PubChem (CID 11116699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).