(4-chlorophenyl)methyl (2S)-4-hydroxypyrrolidine-2-carboxylate

C12H14ClNO3 — CID 65126834

IUPAC(4-chlorophenyl)methyl (2S)-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1)[C@@H]1CC(O)CN1
InChIInChI=1S/C12H14ClNO3/c13-9-3-1-8(2-4-9)7-17-12(16)11-5-10(15)6-14-11/h1-4,10-11,14-15H,5-7H2/t10?,11-/m0/s1
InChIKeyDXVBZZQTANFBFM-DTIOYNMSSA-N
MW255.70 g/mol
LogP1.11
Rot. Bonds3

About (4-chlorophenyl)methyl (2S)-4-hydroxypyrrolidine-2-carboxylate

(4-chlorophenyl)methyl (2S)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 65126834) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is (4-chlorophenyl)methyl (2S)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl (2S)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID65126834
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name(4-chlorophenyl)methyl (2S)-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1)[C@@H]1CC(O)CN1
InChIInChI=1S/C12H14ClNO3/c13-9-3-1-8(2-4-9)7-17-12(16)11-5-10(15)6-14-11/h1-4,10-11,14-15H,5-7H2/t10?,11-/m0/s1
InChIKeyDXVBZZQTANFBFM-DTIOYNMSSA-N
XLogP1.11
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chlorophenyl)methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 65127144
(3-chlorophenyl)methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 65127027
(4-methoxyphenyl)methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 64714789
benzyl 4-hydroxy-1-methylpyrrolidine-2-carboxylate;benzyl 4-hydroxypyrrolidine-2-carboxylate;methane
CID 158466809
N-[3-(4-chlorophenyl)propyl]-4-hydroxypyrrolidine-2-carboxamide
CID 119764695
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride
CID 119831321
benzyl 4-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 123268049
(4-methoxyphenyl)methyl 4-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 123770403
amino (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 159655489
(2R,4R)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 124701668
butyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 63843699
(2R,4S)-4-hydroxy-N-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 125138978

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl (2S)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of (4-chlorophenyl)methyl (2S)-4-hydroxypyrrolidine-2-carboxylate (CID 65126834) is (4-chlorophenyl)methyl (2S)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for (4-chlorophenyl)methyl (2S)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for (4-chlorophenyl)methyl (2S)-4-hydroxypyrrolidine-2-carboxylate is O=C(OCc1ccc(Cl)cc1)[C@@H]1CC(O)CN1.
What is the InChIKey of (4-chlorophenyl)methyl (2S)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is DXVBZZQTANFBFM-DTIOYNMSSA-N. The full InChI is InChI=1S/C12H14ClNO3/c13-9-3-1-8(2-4-9)7-17-12(16)11-5-10(15)6-14-11/h1-4,10-11,14-15H,5-7H2/t10?,11-/m0/s1.
What are the key properties of (4-chlorophenyl)methyl (2S)-4-hydroxypyrrolidine-2-carboxylate?
(4-chlorophenyl)methyl (2S)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 255.70 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl (2S)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 65126834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).