ethyl 4-(propan-2-ylamino)cyclohexene-1-carboxylate

C12H21NO2 — CID 142238943

IUPACethyl 4-(propan-2-ylamino)cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCC(NC(C)C)CC1
InChIInChI=1S/C12H21NO2/c1-4-15-12(14)10-5-7-11(8-6-10)13-9(2)3/h5,9,11,13H,4,6-8H2,1-3H3
InChIKeyCTBAXIVUCRXARC-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.03
Rot. Bonds4

About ethyl 4-(propan-2-ylamino)cyclohexene-1-carboxylate

ethyl 4-(propan-2-ylamino)cyclohexene-1-carboxylate (PubChem CID 142238943) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is ethyl 4-(propan-2-ylamino)cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(propan-2-ylamino)cyclohexene-1-carboxylate
PubChem CID142238943
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Nameethyl 4-(propan-2-ylamino)cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCC(NC(C)C)CC1
InChIInChI=1S/C12H21NO2/c1-4-15-12(14)10-5-7-11(8-6-10)13-9(2)3/h5,9,11,13H,4,6-8H2,1-3H3
InChIKeyCTBAXIVUCRXARC-UHFFFAOYSA-N
XLogP2.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(propan-2-ylamino)cyclohexene-1-carboxylate?
The IUPAC name of ethyl 4-(propan-2-ylamino)cyclohexene-1-carboxylate (CID 142238943) is ethyl 4-(propan-2-ylamino)cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 4-(propan-2-ylamino)cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 4-(propan-2-ylamino)cyclohexene-1-carboxylate is CCOC(=O)C1=CCC(NC(C)C)CC1.
What is the InChIKey of ethyl 4-(propan-2-ylamino)cyclohexene-1-carboxylate?
The InChIKey is CTBAXIVUCRXARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-4-15-12(14)10-5-7-11(8-6-10)13-9(2)3/h5,9,11,13H,4,6-8H2,1-3H3.
What are the key properties of ethyl 4-(propan-2-ylamino)cyclohexene-1-carboxylate?
ethyl 4-(propan-2-ylamino)cyclohexene-1-carboxylate has a molecular weight of 211.30 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(propan-2-ylamino)cyclohexene-1-carboxylate is sourced from PubChem (CID 142238943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).