methyl 4-[[(2S,3S)-3-phenylpyrrolidine-2-carbonyl]amino]benzoate

C19H20N2O3 — CID 118100771

IUPACmethyl 4-[[(2S,3S)-3-phenylpyrrolidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H]2NCC[C@H]2c2ccccc2)cc1
InChIInChI=1S/C19H20N2O3/c1-24-19(23)14-7-9-15(10-8-14)21-18(22)17-16(11-12-20-17)13-5-3-2-4-6-13/h2-10,16-17,20H,11-12H2,1H3,(H,21,22)/t16-,17-/m0/s1
InChIKeyHRADBCIGYAQEAU-IRXDYDNUSA-N
MW324.38 g/mol
LogP2.56
Rot. Bonds4

About methyl 4-[[(2S,3S)-3-phenylpyrrolidine-2-carbonyl]amino]benzoate

methyl 4-[[(2S,3S)-3-phenylpyrrolidine-2-carbonyl]amino]benzoate (PubChem CID 118100771) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is methyl 4-[[(2S,3S)-3-phenylpyrrolidine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S,3S)-3-phenylpyrrolidine-2-carbonyl]amino]benzoate
PubChem CID118100771
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Namemethyl 4-[[(2S,3S)-3-phenylpyrrolidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H]2NCC[C@H]2c2ccccc2)cc1
InChIInChI=1S/C19H20N2O3/c1-24-19(23)14-7-9-15(10-8-14)21-18(22)17-16(11-12-20-17)13-5-3-2-4-6-13/h2-10,16-17,20H,11-12H2,1H3,(H,21,22)/t16-,17-/m0/s1
InChIKeyHRADBCIGYAQEAU-IRXDYDNUSA-N
XLogP2.56
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6-[[(2S,3R)-3-phenylpyrrolidine-2-carbonyl]amino]pyridine-3-carboxylate
CID 118100744
tert-butyl 4-[(3-phenylpiperidine-2-carbonyl)amino]benzoate;ethane
CID 144816907
methyl 3-phenylpyrrolidine-2-carboxylate
CID 18663579
methyl 4-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]benzoate
CID 120616157
ethyl 1-methyl-5-[[(2S,3S)-3-phenylpyrrolidine-2-carbonyl]amino]indole-2-carboxylate
CID 118089034
methyl 4-(piperidine-4-carbonylamino)benzoate
CID 61258374
(2R,3R)-3-phenylpyrrolidine-2-carboxylic acid;hydrochloride
CID 131632798
methyl 4-[(5-oxomorpholine-3-carbonyl)amino]benzoate
CID 110696837
methyl 4-(2,3-dihydro-1H-indole-2-carbonylamino)benzoate
CID 110861747
methyl 4-[[(2S,3S)-1-methyl-6-oxo-2-phenylpiperidine-3-carbonyl]amino]benzoate
CID 29138864
2-methyl-1-[(2S,3R)-3-phenylpyrrolidin-2-yl]propan-1-one
CID 59054861
2-methyl-1-[(2S,3S)-3-phenylpyrrolidin-2-yl]propan-1-one
CID 59969688

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S,3S)-3-phenylpyrrolidine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[(2S,3S)-3-phenylpyrrolidine-2-carbonyl]amino]benzoate (CID 118100771) is methyl 4-[[(2S,3S)-3-phenylpyrrolidine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(2S,3S)-3-phenylpyrrolidine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(2S,3S)-3-phenylpyrrolidine-2-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)[C@H]2NCC[C@H]2c2ccccc2)cc1.
What is the InChIKey of methyl 4-[[(2S,3S)-3-phenylpyrrolidine-2-carbonyl]amino]benzoate?
The InChIKey is HRADBCIGYAQEAU-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-24-19(23)14-7-9-15(10-8-14)21-18(22)17-16(11-12-20-17)13-5-3-2-4-6-13/h2-10,16-17,20H,11-12H2,1H3,(H,21,22)/t16-,17-/m0/s1.
What are the key properties of methyl 4-[[(2S,3S)-3-phenylpyrrolidine-2-carbonyl]amino]benzoate?
methyl 4-[[(2S,3S)-3-phenylpyrrolidine-2-carbonyl]amino]benzoate has a molecular weight of 324.38 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S,3S)-3-phenylpyrrolidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 118100771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).