methyl 2-[(3S,5S)-5-(aminomethyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate

C17H24N2O3 — CID 22856603

IUPACmethyl 2-[(3S,5S)-5-(aminomethyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H](CN)N(CCCc2ccccc2)C1=O
InChIInChI=1S/C17H24N2O3/c1-22-16(20)11-14-10-15(12-18)19(17(14)21)9-5-8-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12,18H2,1H3/t14-,15-/m0/s1
InChIKeyBPPZHIDYHGYCAH-GJZGRUSLSA-N
MW304.39 g/mol
LogP1.36
Rot. Bonds7

About methyl 2-[(3S,5S)-5-(aminomethyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate

methyl 2-[(3S,5S)-5-(aminomethyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate (PubChem CID 22856603) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl 2-[(3S,5S)-5-(aminomethyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,5S)-5-(aminomethyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
PubChem CID22856603
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Namemethyl 2-[(3S,5S)-5-(aminomethyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H](CN)N(CCCc2ccccc2)C1=O
InChIInChI=1S/C17H24N2O3/c1-22-16(20)11-14-10-15(12-18)19(17(14)21)9-5-8-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12,18H2,1H3/t14-,15-/m0/s1
InChIKeyBPPZHIDYHGYCAH-GJZGRUSLSA-N
XLogP1.36
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(E)-2-phenylethenyl] (2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylate
CID 168299229
methyl 5-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-oxopentanoate
CID 12184008
methyl 5-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanoate
CID 70402322
methyl 2-[phenyl-[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclopropane-1-carboxylate
CID 3247381
methyl 5-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-oxopentanoate
CID 12184009
dimethyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanedioate
CID 25188453
methyl (5S)-4-oxo-5-[[(2S)-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-6-phenylhexanoate
CID 44355449
Mdl 27399
CID 5487372
H-Phe-Pro-OMe
CID 11311926
1-[(S)-2-((S)-2-Amino-3-phenyl-propionylamino)-4-methyl-pentanoyl]-pyrrolidine-2-carboxylic acid methyl ester
CID 73356287
(2R)-1-[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 7019976
methyl (2S,4S)-4-amino-5-[1-(4-fluorophenyl)propan-2-ylamino]-2-methyl-5-oxopentanoate
CID 90332769

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,5S)-5-(aminomethyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,5S)-5-(aminomethyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate (CID 22856603) is methyl 2-[(3S,5S)-5-(aminomethyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,5S)-5-(aminomethyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,5S)-5-(aminomethyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate is COC(=O)C[C@@H]1C[C@@H](CN)N(CCCc2ccccc2)C1=O.
What is the InChIKey of methyl 2-[(3S,5S)-5-(aminomethyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate?
The InChIKey is BPPZHIDYHGYCAH-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-22-16(20)11-14-10-15(12-18)19(17(14)21)9-5-8-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12,18H2,1H3/t14-,15-/m0/s1.
What are the key properties of methyl 2-[(3S,5S)-5-(aminomethyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate?
methyl 2-[(3S,5S)-5-(aminomethyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate has a molecular weight of 304.39 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,5S)-5-(aminomethyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate is sourced from PubChem (CID 22856603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).