methyl (2S,4S)-1-[2-(3-chlorophenyl)propyl]-4-hydroxypyrrolidine-2-carboxylate

C15H20ClNO3 — CID 102554138

IUPACmethyl (2S,4S)-1-[2-(3-chlorophenyl)propyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CN1CC(C)c1cccc(Cl)c1
InChIInChI=1S/C15H20ClNO3/c1-10(11-4-3-5-12(16)6-11)8-17-9-13(18)7-14(17)15(19)20-2/h3-6,10,13-14,18H,7-9H2,1-2H3/t10?,13-,14-/m0/s1
InChIKeyJFVAYZNBVOACDQ-RYQGGHCKSA-N
MW297.78 g/mol
LogP2.05
Rot. Bonds4

About methyl (2S,4S)-1-[2-(3-chlorophenyl)propyl]-4-hydroxypyrrolidine-2-carboxylate

methyl (2S,4S)-1-[2-(3-chlorophenyl)propyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 102554138) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is methyl (2S,4S)-1-[2-(3-chlorophenyl)propyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-[2-(3-chlorophenyl)propyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID102554138
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Namemethyl (2S,4S)-1-[2-(3-chlorophenyl)propyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CN1CC(C)c1cccc(Cl)c1
InChIInChI=1S/C15H20ClNO3/c1-10(11-4-3-5-12(16)6-11)8-17-9-13(18)7-14(17)15(19)20-2/h3-6,10,13-14,18H,7-9H2,1-2H3/t10?,13-,14-/m0/s1
InChIKeyJFVAYZNBVOACDQ-RYQGGHCKSA-N
XLogP2.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-hydroxy-1-(2-hydroxypropyl)pyrrolidine-2-carboxylate
CID 112632729
methyl (2S,4R)-1-[(3-chlorophenyl)methyl]-4-hydroxypiperidine-2-carboxylate
CID 133118121
methyl 1-[(2-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 112632963
(2R,4R)-1-[1-(3-chlorophenyl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000432
1-[2-(3-chlorophenyl)propyl]piperidin-4-ol
CID 86804164
methyl 4-hydroxy-1-[(6-methoxy-2-pyridinyl)methyl]pyrrolidine-2-carboxylate
CID 112632824
methyl (2R,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 134263030
methyl 1-[3-(4-chlorophenoxy)propyl]-4-hydroxypyrrolidine-2-carboxylate
CID 115971584
methyl 1-(2,2-diethoxyethyl)-4-hydroxypyrrolidine-2-carboxylate
CID 112632787
methyl 4-hydroxy-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate
CID 112632759
methyl (2S,4S)-4-hydroxy-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxylate
CID 103886932
[4-[[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]methyl]phenyl]boronic acid
CID 166431191

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-[2-(3-chlorophenyl)propyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-[2-(3-chlorophenyl)propyl]-4-hydroxypyrrolidine-2-carboxylate (CID 102554138) is methyl (2S,4S)-1-[2-(3-chlorophenyl)propyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-[2-(3-chlorophenyl)propyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-[2-(3-chlorophenyl)propyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](O)CN1CC(C)c1cccc(Cl)c1.
What is the InChIKey of methyl (2S,4S)-1-[2-(3-chlorophenyl)propyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is JFVAYZNBVOACDQ-RYQGGHCKSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-10(11-4-3-5-12(16)6-11)8-17-9-13(18)7-14(17)15(19)20-2/h3-6,10,13-14,18H,7-9H2,1-2H3/t10?,13-,14-/m0/s1.
What are the key properties of methyl (2S,4S)-1-[2-(3-chlorophenyl)propyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S,4S)-1-[2-(3-chlorophenyl)propyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 297.78 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-[2-(3-chlorophenyl)propyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 102554138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).