(3-chlorophenyl)methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate

C12H14ClNO3 — CID 65127027

IUPAC(3-chlorophenyl)methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(OCc1cccc(Cl)c1)[C@@H]1C[C@@H](O)CN1
InChIInChI=1S/C12H14ClNO3/c13-9-3-1-2-8(4-9)7-17-12(16)11-5-10(15)6-14-11/h1-4,10-11,14-15H,5-7H2/t10-,11+/m1/s1
InChIKeyMFSWXBUYXZYGJG-MNOVXSKESA-N
MW255.70 g/mol
LogP1.11
Rot. Bonds3

About (3-chlorophenyl)methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate

(3-chlorophenyl)methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 65127027) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is (3-chlorophenyl)methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID65127027
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name(3-chlorophenyl)methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(OCc1cccc(Cl)c1)[C@@H]1C[C@@H](O)CN1
InChIInChI=1S/C12H14ClNO3/c13-9-3-1-2-8(4-9)7-17-12(16)11-5-10(15)6-14-11/h1-4,10-11,14-15H,5-7H2/t10-,11+/m1/s1
InChIKeyMFSWXBUYXZYGJG-MNOVXSKESA-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
(4-chlorophenyl)methyl (2S)-4-hydroxypyrrolidine-2-carboxylate
CID 65126834
(3-chlorophenyl)methyl 4-ethylpiperidine-2-carboxylate
CID 114430091
(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
(3-chlorophenyl)methyl 4-aminocyclopent-2-ene-1-carboxylate
CID 79209447
N-[3-(3-chlorophenyl)-2,2-dimethylpropyl]-4-hydroxypyrrolidine-2-carboxamide
CID 119812067
bis[(3-chlorophenyl)methyl] carbonate
CID 44719399
(3-chlorophenyl)methyl 2-pyrrolidin-2-ylacetate
CID 65127484
benzyl 4-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 123268049
(3-chlorophenyl)methyl 4-aminooxolane-3-carboxylate
CID 66238721
(3-chlorophenyl)methyl 4-(methylamino)oxolane-3-carboxylate
CID 66267072

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of (3-chlorophenyl)methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate (CID 65127027) is (3-chlorophenyl)methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for (3-chlorophenyl)methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for (3-chlorophenyl)methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate is O=C(OCc1cccc(Cl)c1)[C@@H]1C[C@@H](O)CN1.
What is the InChIKey of (3-chlorophenyl)methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is MFSWXBUYXZYGJG-MNOVXSKESA-N. The full InChI is InChI=1S/C12H14ClNO3/c13-9-3-1-2-8(4-9)7-17-12(16)11-5-10(15)6-14-11/h1-4,10-11,14-15H,5-7H2/t10-,11+/m1/s1.
What are the key properties of (3-chlorophenyl)methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate?
(3-chlorophenyl)methyl (2S,4R)-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 (3-chlorophenyl)methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 65127027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).