tert-butyl (3R,4S)-3-(4-methoxyphenyl)-4-[(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylate

C29H32N2O4 — CID 156839293

IUPACtert-butyl (3R,4S)-3-(4-methoxyphenyl)-4-[(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc([C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C(=O)Nc2cccc(-c3ccccc3)c2)cc1
InChIInChI=1S/C29H32N2O4/c1-29(2,3)35-28(33)31-18-25(21-13-15-24(34-4)16-14-21)26(19-31)27(32)30-23-12-8-11-22(17-23)20-9-6-5-7-10-20/h5-17,25-26H,18-19H2,1-4H3,(H,30,32)/t25-,26+/m0/s1
InChIKeyVNJPLEYLVXTDBQ-IZZNHLLZSA-N
MW472.59 g/mol
LogP5.95
Rot. Bonds5

About tert-butyl (3R,4S)-3-(4-methoxyphenyl)-4-[(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (3R,4S)-3-(4-methoxyphenyl)-4-[(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 156839293) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-(4-methoxyphenyl)-4-[(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-(4-methoxyphenyl)-4-[(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID156839293
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Nametert-butyl (3R,4S)-3-(4-methoxyphenyl)-4-[(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc([C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C(=O)Nc2cccc(-c3ccccc3)c2)cc1
InChIInChI=1S/C29H32N2O4/c1-29(2,3)35-28(33)31-18-25(21-13-15-24(34-4)16-14-21)26(19-31)27(32)30-23-12-8-11-22(17-23)20-9-6-5-7-10-20/h5-17,25-26H,18-19H2,1-4H3,(H,30,32)/t25-,26+/m0/s1
InChIKeyVNJPLEYLVXTDBQ-IZZNHLLZSA-N
XLogP5.95
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762175
tert-butyl (3S,4R)-3-[[3-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate
CID 156839305
3-(4-fluorophenyl)-4-[(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylic acid
CID 166790625
tert-butyl (3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate
CID 162470981
tert-butyl (3S,4R)-3-[[3-(3-methylphenoxy)phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;3-(3-methylphenoxy)aniline;(3S,4R)-N-[3-(3-methylphenoxy)phenyl]-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 159591355
tert-butyl (3R,4S)-3-phenyl-4-(quinolin-8-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 156839576
tert-butyl (3S,4R)-3-[(3-methylisoquinolin-5-yl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate
CID 156839424
tert-butyl (3S,4R)-3-(4-bromophenyl)-4-[(4-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 71481971
tert-butyl 3-[(3-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 24535934
tert-butyl (4S)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;(3S,4S)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;sulfane
CID 159288948
(3R,4S)-4-(3-methoxy-5-phenylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 58005841
(3S,4R)-4-(2,4-dimethoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 155905944

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-(4-methoxyphenyl)-4-[(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-(4-methoxyphenyl)-4-[(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 156839293) is tert-butyl (3R,4S)-3-(4-methoxyphenyl)-4-[(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-(4-methoxyphenyl)-4-[(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-(4-methoxyphenyl)-4-[(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylate is COc1ccc([C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C(=O)Nc2cccc(-c3ccccc3)c2)cc1.
What is the InChIKey of tert-butyl (3R,4S)-3-(4-methoxyphenyl)-4-[(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is VNJPLEYLVXTDBQ-IZZNHLLZSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-29(2,3)35-28(33)31-18-25(21-13-15-24(34-4)16-14-21)26(19-31)27(32)30-23-12-8-11-22(17-23)20-9-6-5-7-10-20/h5-17,25-26H,18-19H2,1-4H3,(H,30,32)/t25-,26+/m0/s1.
What are the key properties of tert-butyl (3R,4S)-3-(4-methoxyphenyl)-4-[(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (3R,4S)-3-(4-methoxyphenyl)-4-[(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 472.59 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-(4-methoxyphenyl)-4-[(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 156839293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).