(2S,3S)-1-tert-butyl-5-(2-methoxy-2-oxoethyl)-2-(3-phenylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid

C24H34N2O5 — CID 67304074

IUPAC(2S,3S)-1-tert-butyl-5-(2-methoxy-2-oxoethyl)-2-(3-phenylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
SMILESCOC(=O)CC1C[C@H](C(=O)O)[C@@H](C(=O)N2CCC(c3ccccc3)C2)N(C(C)(C)C)C1
InChIInChI=1S/C24H34N2O5/c1-24(2,3)26-14-16(13-20(27)31-4)12-19(23(29)30)21(26)22(28)25-11-10-18(15-25)17-8-6-5-7-9-17/h5-9,16,18-19,21H,10-15H2,1-4H3,(H,29,30)/t16?,18?,19-,21-/m0/s1
InChIKeyAAIDOPLLXSKKKT-JBZVSFTFSA-N
MW430.55 g/mol
LogP2.76
Rot. Bonds5

About (2S,3S)-1-tert-butyl-5-(2-methoxy-2-oxoethyl)-2-(3-phenylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid

(2S,3S)-1-tert-butyl-5-(2-methoxy-2-oxoethyl)-2-(3-phenylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid (PubChem CID 67304074) has the molecular formula C24H34N2O5 and a molecular weight of 430.55 g/mol. Its IUPAC name is (2S,3S)-1-tert-butyl-5-(2-methoxy-2-oxoethyl)-2-(3-phenylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-tert-butyl-5-(2-methoxy-2-oxoethyl)-2-(3-phenylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
PubChem CID67304074
Molecular FormulaC24H34N2O5
Molecular Weight430.55 g/mol
Exact Mass430.25
IUPAC Name(2S,3S)-1-tert-butyl-5-(2-methoxy-2-oxoethyl)-2-(3-phenylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
SMILESCOC(=O)CC1C[C@H](C(=O)O)[C@@H](C(=O)N2CCC(c3ccccc3)C2)N(C(C)(C)C)C1
InChIInChI=1S/C24H34N2O5/c1-24(2,3)26-14-16(13-20(27)31-4)12-19(23(29)30)21(26)22(28)25-11-10-18(15-25)17-8-6-5-7-9-17/h5-9,16,18-19,21H,10-15H2,1-4H3,(H,29,30)/t16?,18?,19-,21-/m0/s1
InChIKeyAAIDOPLLXSKKKT-JBZVSFTFSA-N
XLogP2.76
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-phenylcyclopropyl)-(3-phenylpyrrolidin-1-yl)methanone;hydrochloride
CID 5331349
trans-(1R,3R)-3-[(3S)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 124778341
2-methoxy-1-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 112687859
2,2-dimethyl-3-[(3-phenylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 115428722
(2-hydroxycyclopentyl)-(3-phenylpyrrolidin-1-yl)methanone
CID 110014366
5-(3-phenylpyrrolidine-1-carbonyl)oxolane-2-carboxylic acid
CID 102688432
[(1S,3R)-3-phenylcyclopentyl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone;hydrochloride
CID 161457507
(3-aminocyclohexyl)-(3-phenylpyrrolidin-1-yl)methanone;hydrochloride
CID 119724972
ethyl 4-oxo-4-[(3R)-3-phenylpyrrolidin-1-yl]butanoate
CID 51895095
oxolan-2-yl-(3-phenylpyrrolidin-1-yl)methanone
CID 110871538
2-oxo-2-(3-phenylpyrrolidin-1-yl)acetohydrazide
CID 62133796
2-amino-2-phenyl-1-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 120588873

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-tert-butyl-5-(2-methoxy-2-oxoethyl)-2-(3-phenylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-tert-butyl-5-(2-methoxy-2-oxoethyl)-2-(3-phenylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid (CID 67304074) is (2S,3S)-1-tert-butyl-5-(2-methoxy-2-oxoethyl)-2-(3-phenylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-tert-butyl-5-(2-methoxy-2-oxoethyl)-2-(3-phenylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-tert-butyl-5-(2-methoxy-2-oxoethyl)-2-(3-phenylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid is COC(=O)CC1C[C@H](C(=O)O)[C@@H](C(=O)N2CCC(c3ccccc3)C2)N(C(C)(C)C)C1.
What is the InChIKey of (2S,3S)-1-tert-butyl-5-(2-methoxy-2-oxoethyl)-2-(3-phenylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is AAIDOPLLXSKKKT-JBZVSFTFSA-N. The full InChI is InChI=1S/C24H34N2O5/c1-24(2,3)26-14-16(13-20(27)31-4)12-19(23(29)30)21(26)22(28)25-11-10-18(15-25)17-8-6-5-7-9-17/h5-9,16,18-19,21H,10-15H2,1-4H3,(H,29,30)/t16?,18?,19-,21-/m0/s1.
What are the key properties of (2S,3S)-1-tert-butyl-5-(2-methoxy-2-oxoethyl)-2-(3-phenylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid?
(2S,3S)-1-tert-butyl-5-(2-methoxy-2-oxoethyl)-2-(3-phenylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 430.55 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-tert-butyl-5-(2-methoxy-2-oxoethyl)-2-(3-phenylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 67304074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).