methyl 1-[(2-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate

C13H16ClNO3 — CID 112632963

IUPACmethyl 1-[(2-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1Cc1ccccc1Cl
InChIInChI=1S/C13H16ClNO3/c1-18-13(17)12-6-10(16)8-15(12)7-9-4-2-3-5-11(9)14/h2-5,10,12,16H,6-8H2,1H3
InChIKeyWPHXXDRYWATSRY-UHFFFAOYSA-N
MW269.73 g/mol
LogP1.45
Rot. Bonds3

About methyl 1-[(2-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate

methyl 1-[(2-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 112632963) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is methyl 1-[(2-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID112632963
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Namemethyl 1-[(2-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1Cc1ccccc1Cl
InChIInChI=1S/C13H16ClNO3/c1-18-13(17)12-6-10(16)8-15(12)7-9-4-2-3-5-11(9)14/h2-5,10,12,16H,6-8H2,1H3
InChIKeyWPHXXDRYWATSRY-UHFFFAOYSA-N
XLogP1.45
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[(2-ethoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 115971497
methyl (2R,4S)-1-(1-benzofuran-3-ylmethyl)-4-hydroxypyrrolidine-2-carboxylate
CID 99858645
methyl (2R,4R)-1-(1-benzofuran-3-ylmethyl)-4-hydroxypyrrolidine-2-carboxylate
CID 99824076
methyl (2S,4S)-1-(1-benzofuran-3-ylmethyl)-4-hydroxypyrrolidine-2-carboxylate
CID 97159593
methyl 1-(furan-2-ylmethyl)-4-hydroxypyrrolidine-2-carboxylate
CID 112632882
methyl (2R,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 134263030
methyl (2S,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 71850550
methyl 4-hydroxy-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylate
CID 112632795
4-[(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)methyl]benzoic acid
CID 115971503
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
methyl (2S,4R)-1-[(2-chlorophenyl)methyl]-4-(1,3-thiazole-5-carbonylamino)pyrrolidine-2-carboxylate
CID 118758398

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[(2-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate (CID 112632963) is methyl 1-[(2-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(2-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[(2-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)C1CC(O)CN1Cc1ccccc1Cl.
What is the InChIKey of methyl 1-[(2-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is WPHXXDRYWATSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-18-13(17)12-6-10(16)8-15(12)7-9-4-2-3-5-11(9)14/h2-5,10,12,16H,6-8H2,1H3.
What are the key properties of methyl 1-[(2-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl 1-[(2-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 269.73 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 112632963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).