(3-ethylcyclohexyl) (2S,4S)-4-hydroxypyrrolidine-2-carboxylate

C13H23NO3 — CID 64712694

IUPAC(3-ethylcyclohexyl) (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
SMILESCCC1CCCC(OC(=O)[C@@H]2C[C@H](O)CN2)C1
InChIInChI=1S/C13H23NO3/c1-2-9-4-3-5-11(6-9)17-13(16)12-7-10(15)8-14-12/h9-12,14-15H,2-8H2,1H3/t9?,10-,11?,12-/m0/s1
InChIKeyVKMFKMOYMSEZCK-ADPBJBESSA-N
MW241.33 g/mol
LogP1.22
Rot. Bonds3

About (3-ethylcyclohexyl) (2S,4S)-4-hydroxypyrrolidine-2-carboxylate

(3-ethylcyclohexyl) (2S,4S)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 64712694) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is (3-ethylcyclohexyl) (2S,4S)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(3-ethylcyclohexyl) (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID64712694
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name(3-ethylcyclohexyl) (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
SMILESCCC1CCCC(OC(=O)[C@@H]2C[C@H](O)CN2)C1
InChIInChI=1S/C13H23NO3/c1-2-9-4-3-5-11(6-9)17-13(16)12-7-10(15)8-14-12/h9-12,14-15H,2-8H2,1H3/t9?,10-,11?,12-/m0/s1
InChIKeyVKMFKMOYMSEZCK-ADPBJBESSA-N
XLogP1.22
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3-ethylcyclohexyl) (2R)-piperidine-2-carboxylate
CID 79034769
(3-ethylcyclohexyl) (3R)-piperidine-3-carboxylate
CID 81121055
(3-methoxycyclohexyl) 4-ethylpiperidine-2-carboxylate
CID 114430087
N-(3-ethylcyclohexyl)-4-hydroxypyrrolidine-2-carboxamide
CID 64748039
methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 7021050
(3-ethylcyclohexyl) 2-methylidenebutanoate
CID 156770755
butyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 63843699
(3-ethylcyclohexyl) (2R)-2-aminopropanoate
CID 78967083
octyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 70134324
methyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 12764090
(3,3,5-trimethylcyclohexyl) (2S)-4-hydroxypyrrolidine-2-carboxylate
CID 61303673
pentyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 63842504

Frequently Asked Questions

What is the IUPAC name of (3-ethylcyclohexyl) (2S,4S)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of (3-ethylcyclohexyl) (2S,4S)-4-hydroxypyrrolidine-2-carboxylate (CID 64712694) is (3-ethylcyclohexyl) (2S,4S)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for (3-ethylcyclohexyl) (2S,4S)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for (3-ethylcyclohexyl) (2S,4S)-4-hydroxypyrrolidine-2-carboxylate is CCC1CCCC(OC(=O)[C@@H]2C[C@H](O)CN2)C1.
What is the InChIKey of (3-ethylcyclohexyl) (2S,4S)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is VKMFKMOYMSEZCK-ADPBJBESSA-N. The full InChI is InChI=1S/C13H23NO3/c1-2-9-4-3-5-11(6-9)17-13(16)12-7-10(15)8-14-12/h9-12,14-15H,2-8H2,1H3/t9?,10-,11?,12-/m0/s1.
What are the key properties of (3-ethylcyclohexyl) (2S,4S)-4-hydroxypyrrolidine-2-carboxylate?
(3-ethylcyclohexyl) (2S,4S)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylcyclohexyl) (2S,4S)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 64712694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).