methyl (2S)-1-benzhydrylpyrrolidine-2-carboxylate

C19H21NO2 — CID 163261886

IUPACmethyl (2S)-1-benzhydrylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H21NO2/c1-22-19(21)17-13-8-14-20(17)18(15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-7,9-12,17-18H,8,13-14H2,1H3/t17-/m0/s1
InChIKeyWTFPXOZOGKWKEW-KRWDZBQOSA-N
MW295.38 g/mol
LogP3.41
Rot. Bonds4

About methyl (2S)-1-benzhydrylpyrrolidine-2-carboxylate

methyl (2S)-1-benzhydrylpyrrolidine-2-carboxylate (PubChem CID 163261886) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is methyl (2S)-1-benzhydrylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-benzhydrylpyrrolidine-2-carboxylate
PubChem CID163261886
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Namemethyl (2S)-1-benzhydrylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H21NO2/c1-22-19(21)17-13-8-14-20(17)18(15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-7,9-12,17-18H,8,13-14H2,1H3/t17-/m0/s1
InChIKeyWTFPXOZOGKWKEW-KRWDZBQOSA-N
XLogP3.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 51003072
methyl (2S)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate
CID 11234448
methyl 1-[(1R)-1-phenylethyl]azetidine-2-carboxylate
CID 21308203
1-[(4-methoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 3881727
methyl (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]pyrrolidine-2-carboxylate
CID 139928671
methyl (2S)-1-[(3S)-5-ethoxy-5-oxo-1-phenylpent-1-yn-3-yl]pyrrolidine-2-carboxylate
CID 102299778
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
1-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 140759748
1-[(4-ethoxy-3-methoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 3313050
1-[(3,4-diethoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 4029513
1-[(4-methylphenyl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4558158
1-[(3-fluoro-4-methoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 4202858

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-benzhydrylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-benzhydrylpyrrolidine-2-carboxylate (CID 163261886) is methyl (2S)-1-benzhydrylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-benzhydrylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-benzhydrylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S)-1-benzhydrylpyrrolidine-2-carboxylate?
The InChIKey is WTFPXOZOGKWKEW-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21NO2/c1-22-19(21)17-13-8-14-20(17)18(15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-7,9-12,17-18H,8,13-14H2,1H3/t17-/m0/s1.
What are the key properties of methyl (2S)-1-benzhydrylpyrrolidine-2-carboxylate?
methyl (2S)-1-benzhydrylpyrrolidine-2-carboxylate has a molecular weight of 295.38 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-benzhydrylpyrrolidine-2-carboxylate is sourced from PubChem (CID 163261886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).