(2S,4S)-4-(cyclohexylmethoxy)pyrrolidine-2-carboxylic acid

C12H21NO3 — CID 67821236

IUPAC(2S,4S)-4-(cyclohexylmethoxy)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](OCC2CCCCC2)CN1
InChIInChI=1S/C12H21NO3/c14-12(15)11-6-10(7-13-11)16-8-9-4-2-1-3-5-9/h9-11,13H,1-8H2,(H,14,15)/t10-,11-/m0/s1
InChIKeyAURJAGAFPDAMJF-QWRGUYRKSA-N
MW227.30 g/mol
LogP1.40
Rot. Bonds4

About (2S,4S)-4-(cyclohexylmethoxy)pyrrolidine-2-carboxylic acid

(2S,4S)-4-(cyclohexylmethoxy)pyrrolidine-2-carboxylic acid (PubChem CID 67821236) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (2S,4S)-4-(cyclohexylmethoxy)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(cyclohexylmethoxy)pyrrolidine-2-carboxylic acid
PubChem CID67821236
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(2S,4S)-4-(cyclohexylmethoxy)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](OCC2CCCCC2)CN1
InChIInChI=1S/C12H21NO3/c14-12(15)11-6-10(7-13-11)16-8-9-4-2-1-3-5-9/h9-11,13H,1-8H2,(H,14,15)/t10-,11-/m0/s1
InChIKeyAURJAGAFPDAMJF-QWRGUYRKSA-N
XLogP1.40
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S,4R)-3-(3-boronopropyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 155793148
(2S,4R)-4-decanoyloxypyrrolidine-2-carboxylic acid
CID 11958186
(2S,4R)-4-(cyclohexanecarbonyloxy)pyrrolidine-2-carboxylic acid
CID 25215052
(2S,4R)-4-octanoyloxypyrrolidine-2-carboxylic acid
CID 101409475
(2R,4R)-4-(cyclohexanecarbonyloxy)pyrrolidine-2-carboxylic acid
CID 179010087
3,3-Difluoro-5-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]oxolan-2-one
CID 106361114
2-Methylpropyl 4-hydroxypyrrolidine-2-carboxylate
CID 11194781
2-methylpropyl (2S)-4-hydroxypyrrolidine-2-carboxylate
CID 13743489
dodecyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 15870711
Hexyl 4-hydroxypyrrolidine-2-carboxylate
CID 17775669
Heptyl 4-hydroxypyrrolidine-2-carboxylate
CID 17775671
decyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 21967485

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(cyclohexylmethoxy)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-(cyclohexylmethoxy)pyrrolidine-2-carboxylic acid (CID 67821236) is (2S,4S)-4-(cyclohexylmethoxy)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(cyclohexylmethoxy)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(cyclohexylmethoxy)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](OCC2CCCCC2)CN1.
What is the InChIKey of (2S,4S)-4-(cyclohexylmethoxy)pyrrolidine-2-carboxylic acid?
The InChIKey is AURJAGAFPDAMJF-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H21NO3/c14-12(15)11-6-10(7-13-11)16-8-9-4-2-1-3-5-9/h9-11,13H,1-8H2,(H,14,15)/t10-,11-/m0/s1.
What are the key properties of (2S,4S)-4-(cyclohexylmethoxy)pyrrolidine-2-carboxylic acid?
(2S,4S)-4-(cyclohexylmethoxy)pyrrolidine-2-carboxylic acid has a molecular weight of 227.30 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(cyclohexylmethoxy)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67821236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).