ethyl N-[[(5S)-3,3,5-trimethylcyclohexen-1-yl]amino]carbamate

C12H22N2O2 — CID 2386788

IUPACethyl N-[[(5S)-3,3,5-trimethylcyclohexen-1-yl]amino]carbamate
SMILESCCOC(=O)NNC1=CC(C)(C)C[C@H](C)C1
InChIInChI=1S/C12H22N2O2/c1-5-16-11(15)14-13-10-6-9(2)7-12(3,4)8-10/h8-9,13H,5-7H2,1-4H3,(H,14,15)/t9-/m1/s1
InChIKeyWLYCVVSSSPLAAB-SECBINFHSA-N
MW226.32 g/mol
LogP2.58
Rot. Bonds3

About ethyl N-[[(5S)-3,3,5-trimethylcyclohexen-1-yl]amino]carbamate

ethyl N-[[(5S)-3,3,5-trimethylcyclohexen-1-yl]amino]carbamate (PubChem CID 2386788) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethyl N-[[(5S)-3,3,5-trimethylcyclohexen-1-yl]amino]carbamate.

Molecular Properties

Compound Nameethyl N-[[(5S)-3,3,5-trimethylcyclohexen-1-yl]amino]carbamate
PubChem CID2386788
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nameethyl N-[[(5S)-3,3,5-trimethylcyclohexen-1-yl]amino]carbamate
SMILESCCOC(=O)NNC1=CC(C)(C)C[C@H](C)C1
InChIInChI=1S/C12H22N2O2/c1-5-16-11(15)14-13-10-6-9(2)7-12(3,4)8-10/h8-9,13H,5-7H2,1-4H3,(H,14,15)/t9-/m1/s1
InChIKeyWLYCVVSSSPLAAB-SECBINFHSA-N
XLogP2.58
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 90691980
CID 90691980
CID 90772755
CID 90772755
CID 118562782
CID 118562782
CID 2386794
CID 2386794
CID 2386799
CID 2386799
CID 2386802
CID 2386802
CID 5061834
CID 5061834
CID 5197333
CID 5197333

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[(5S)-3,3,5-trimethylcyclohexen-1-yl]amino]carbamate?
The IUPAC name of ethyl N-[[(5S)-3,3,5-trimethylcyclohexen-1-yl]amino]carbamate (CID 2386788) is ethyl N-[[(5S)-3,3,5-trimethylcyclohexen-1-yl]amino]carbamate.
What is the SMILES notation for ethyl N-[[(5S)-3,3,5-trimethylcyclohexen-1-yl]amino]carbamate?
The canonical SMILES for ethyl N-[[(5S)-3,3,5-trimethylcyclohexen-1-yl]amino]carbamate is CCOC(=O)NNC1=CC(C)(C)C[C@H](C)C1.
What is the InChIKey of ethyl N-[[(5S)-3,3,5-trimethylcyclohexen-1-yl]amino]carbamate?
The InChIKey is WLYCVVSSSPLAAB-SECBINFHSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-5-16-11(15)14-13-10-6-9(2)7-12(3,4)8-10/h8-9,13H,5-7H2,1-4H3,(H,14,15)/t9-/m1/s1.
What are the key properties of ethyl N-[[(5S)-3,3,5-trimethylcyclohexen-1-yl]amino]carbamate?
ethyl N-[[(5S)-3,3,5-trimethylcyclohexen-1-yl]amino]carbamate has a molecular weight of 226.32 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[(5S)-3,3,5-trimethylcyclohexen-1-yl]amino]carbamate is sourced from PubChem (CID 2386788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).