1-phenylethyl (2S)-4-hydroxypyrrolidine-2-carboxylate

C13H17NO3 — CID 61279063

IUPAC1-phenylethyl (2S)-4-hydroxypyrrolidine-2-carboxylate
SMILESCC(OC(=O)[C@@H]1CC(O)CN1)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-9(10-5-3-2-4-6-10)17-13(16)12-7-11(15)8-14-12/h2-6,9,11-12,14-15H,7-8H2,1H3/t9?,11?,12-/m0/s1
InChIKeyCKRSEDIQUIPDMS-NHNAUAITSA-N
MW235.28 g/mol
LogP1.01
Rot. Bonds3

About 1-phenylethyl (2S)-4-hydroxypyrrolidine-2-carboxylate

1-phenylethyl (2S)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 61279063) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 1-phenylethyl (2S)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name1-phenylethyl (2S)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID61279063
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name1-phenylethyl (2S)-4-hydroxypyrrolidine-2-carboxylate
SMILESCC(OC(=O)[C@@H]1CC(O)CN1)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-9(10-5-3-2-4-6-10)17-13(16)12-7-11(15)8-14-12/h2-6,9,11-12,14-15H,7-8H2,1H3/t9?,11?,12-/m0/s1
InChIKeyCKRSEDIQUIPDMS-NHNAUAITSA-N
XLogP1.01
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4S)-N-(2,2-diphenylethyl)-4-hydroxypyrrolidine-2-carboxamide
CID 125138942
(2S,4R)-N-(2,2-diphenylethyl)-4-hydroxypyrrolidine-2-carboxamide
CID 125150269
4-hydroxy-N-(2-methoxy-2-phenylethyl)pyrrolidine-2-carboxamide
CID 119703911
(2S,4R)-4-hydroxy-N-[(2S)-2-methoxy-2-phenylethyl]pyrrolidine-2-carboxamide
CID 125135014
methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 7021050
[(1R)-1-phenylethyl] (2S,4R)-4-isoquinolin-6-yloxypyrrolidine-2-carboxylate
CID 142700724
bis(1-phenylethyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 87273977
4-hydroxy-N-[(1R)-2-hydroxy-1-phenylethyl]pyrrolidine-2-carboxamide
CID 114010288
methyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 12764090
[(1R)-1-phenylethyl] (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate
CID 134939139
1-methoxypropan-2-yl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 64712692
1-phenylethyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate
CID 66469893

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl (2S)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of 1-phenylethyl (2S)-4-hydroxypyrrolidine-2-carboxylate (CID 61279063) is 1-phenylethyl (2S)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for 1-phenylethyl (2S)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for 1-phenylethyl (2S)-4-hydroxypyrrolidine-2-carboxylate is CC(OC(=O)[C@@H]1CC(O)CN1)c1ccccc1.
What is the InChIKey of 1-phenylethyl (2S)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is CKRSEDIQUIPDMS-NHNAUAITSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9(10-5-3-2-4-6-10)17-13(16)12-7-11(15)8-14-12/h2-6,9,11-12,14-15H,7-8H2,1H3/t9?,11?,12-/m0/s1.
What are the key properties of 1-phenylethyl (2S)-4-hydroxypyrrolidine-2-carboxylate?
1-phenylethyl (2S)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl (2S)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 61279063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).