ethyl (2S)-1-(cyclohexen-1-yl)pyrrolidine-2-carboxylate

C13H21NO2 — CID 14979354

IUPACethyl (2S)-1-(cyclohexen-1-yl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1C1=CCCCC1
InChIInChI=1S/C13H21NO2/c1-2-16-13(15)12-9-6-10-14(12)11-7-4-3-5-8-11/h7,12H,2-6,8-10H2,1H3/t12-/m0/s1
InChIKeyZYDPUDBRFSMCHF-LBPRGKRZSA-N
MW223.32 g/mol
LogP2.47
Rot. Bonds3

About ethyl (2S)-1-(cyclohexen-1-yl)pyrrolidine-2-carboxylate

ethyl (2S)-1-(cyclohexen-1-yl)pyrrolidine-2-carboxylate (PubChem CID 14979354) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is ethyl (2S)-1-(cyclohexen-1-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-(cyclohexen-1-yl)pyrrolidine-2-carboxylate
PubChem CID14979354
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nameethyl (2S)-1-(cyclohexen-1-yl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1C1=CCCCC1
InChIInChI=1S/C13H21NO2/c1-2-16-13(15)12-9-6-10-14(12)11-7-4-3-5-8-11/h7,12H,2-6,8-10H2,1H3/t12-/m0/s1
InChIKeyZYDPUDBRFSMCHF-LBPRGKRZSA-N
XLogP2.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-(cyclohexen-1-yl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-(cyclohexen-1-yl)pyrrolidine-2-carboxylate (CID 14979354) is ethyl (2S)-1-(cyclohexen-1-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-(cyclohexen-1-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-(cyclohexen-1-yl)pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CCCN1C1=CCCCC1.
What is the InChIKey of ethyl (2S)-1-(cyclohexen-1-yl)pyrrolidine-2-carboxylate?
The InChIKey is ZYDPUDBRFSMCHF-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H21NO2/c1-2-16-13(15)12-9-6-10-14(12)11-7-4-3-5-8-11/h7,12H,2-6,8-10H2,1H3/t12-/m0/s1.
What are the key properties of ethyl (2S)-1-(cyclohexen-1-yl)pyrrolidine-2-carboxylate?
ethyl (2S)-1-(cyclohexen-1-yl)pyrrolidine-2-carboxylate has a molecular weight of 223.32 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-(cyclohexen-1-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 14979354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).