3-[(2S)-2-methylcyclohexyl]pentan-3-yl 2-oxopyrrolidine-1-carboxylate

C17H29NO3 — CID 89484278

IUPAC3-[(2S)-2-methylcyclohexyl]pentan-3-yl 2-oxopyrrolidine-1-carboxylate
SMILESCCC(CC)(OC(=O)N1CCCC1=O)C1CCCC[C@@H]1C
InChIInChI=1S/C17H29NO3/c1-4-17(5-2,14-10-7-6-9-13(14)3)21-16(20)18-12-8-11-15(18)19/h13-14H,4-12H2,1-3H3/t13-,14?/m0/s1
InChIKeyOFPMVEOXKFSTFW-LSLKUGRBSA-N
MW295.42 g/mol
LogP4.13
Rot. Bonds4

About 3-[(2S)-2-methylcyclohexyl]pentan-3-yl 2-oxopyrrolidine-1-carboxylate

3-[(2S)-2-methylcyclohexyl]pentan-3-yl 2-oxopyrrolidine-1-carboxylate (PubChem CID 89484278) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is 3-[(2S)-2-methylcyclohexyl]pentan-3-yl 2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Name3-[(2S)-2-methylcyclohexyl]pentan-3-yl 2-oxopyrrolidine-1-carboxylate
PubChem CID89484278
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name3-[(2S)-2-methylcyclohexyl]pentan-3-yl 2-oxopyrrolidine-1-carboxylate
SMILESCCC(CC)(OC(=O)N1CCCC1=O)C1CCCC[C@@H]1C
InChIInChI=1S/C17H29NO3/c1-4-17(5-2,14-10-7-6-9-13(14)3)21-16(20)18-12-8-11-15(18)19/h13-14H,4-12H2,1-3H3/t13-,14?/m0/s1
InChIKeyOFPMVEOXKFSTFW-LSLKUGRBSA-N
XLogP4.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-methylcyclohexyl]pentan-3-yl 2-oxopyrrolidine-1-carboxylate?
The IUPAC name of 3-[(2S)-2-methylcyclohexyl]pentan-3-yl 2-oxopyrrolidine-1-carboxylate (CID 89484278) is 3-[(2S)-2-methylcyclohexyl]pentan-3-yl 2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for 3-[(2S)-2-methylcyclohexyl]pentan-3-yl 2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for 3-[(2S)-2-methylcyclohexyl]pentan-3-yl 2-oxopyrrolidine-1-carboxylate is CCC(CC)(OC(=O)N1CCCC1=O)C1CCCC[C@@H]1C.
What is the InChIKey of 3-[(2S)-2-methylcyclohexyl]pentan-3-yl 2-oxopyrrolidine-1-carboxylate?
The InChIKey is OFPMVEOXKFSTFW-LSLKUGRBSA-N. The full InChI is InChI=1S/C17H29NO3/c1-4-17(5-2,14-10-7-6-9-13(14)3)21-16(20)18-12-8-11-15(18)19/h13-14H,4-12H2,1-3H3/t13-,14?/m0/s1.
What are the key properties of 3-[(2S)-2-methylcyclohexyl]pentan-3-yl 2-oxopyrrolidine-1-carboxylate?
3-[(2S)-2-methylcyclohexyl]pentan-3-yl 2-oxopyrrolidine-1-carboxylate has a molecular weight of 295.42 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-methylcyclohexyl]pentan-3-yl 2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 89484278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).