(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-propan-2-ylphenyl)pyrrolidine-3-carboxylate

C19H26NO4- — CID 156593992

IUPAC(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-propan-2-ylphenyl)pyrrolidine-3-carboxylate
SMILESCC(C)c1cccc([C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)[O-])c1
InChIInChI=1S/C19H27NO4/c1-12(2)13-7-6-8-14(9-13)15-10-20(11-16(15)17(21)22)18(23)24-19(3,4)5/h6-9,12,15-16H,10-11H2,1-5H3,(H,21,22)/p-1/t15-,16+/m1/s1
InChIKeyXGDTVWJDXPTNIA-CVEARBPZSA-M
MW332.42 g/mol
LogP2.51
Rot. Bonds3

About (3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-propan-2-ylphenyl)pyrrolidine-3-carboxylate

(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-propan-2-ylphenyl)pyrrolidine-3-carboxylate (PubChem CID 156593992) has the molecular formula C19H26NO4- and a molecular weight of 332.42 g/mol. Its IUPAC name is (3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-propan-2-ylphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-propan-2-ylphenyl)pyrrolidine-3-carboxylate
PubChem CID156593992
Molecular FormulaC19H26NO4-
Molecular Weight332.42 g/mol
Exact Mass332.19
IUPAC Name(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-propan-2-ylphenyl)pyrrolidine-3-carboxylate
SMILESCC(C)c1cccc([C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)[O-])c1
InChIInChI=1S/C19H27NO4/c1-12(2)13-7-6-8-14(9-13)15-10-20(11-16(15)17(21)22)18(23)24-19(3,4)5/h6-9,12,15-16H,10-11H2,1-5H3,(H,21,22)/p-1/t15-,16+/m1/s1
InChIKeyXGDTVWJDXPTNIA-CVEARBPZSA-M
XLogP2.51
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-propan-2-ylphenyl)pyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3R,4R)-3-amino-4-[3-(difluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 86337986
(3R,4S)-4-(2-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate
CID 156593985
(3R,4S)-4-(3-iodophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 46839584
(3S,4S)-4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441153
(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-2-ylpyrrolidine-3-carboxylate
CID 7135712
(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-2-ylpyrrolidine-3-carboxylate
CID 7145997
4-(3-cyanophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 53398338
(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 7145940
(3R,4R)-4-(3,4-dichlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441169
tert-butyl 3-[[(1S)-1-phenylethyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 70890447
tert-butyl (4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 154555062
(3R,4S)-4-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 44828614

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-propan-2-ylphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of (3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-propan-2-ylphenyl)pyrrolidine-3-carboxylate (CID 156593992) is (3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-propan-2-ylphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for (3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-propan-2-ylphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for (3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-propan-2-ylphenyl)pyrrolidine-3-carboxylate is CC(C)c1cccc([C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)[O-])c1.
What is the InChIKey of (3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-propan-2-ylphenyl)pyrrolidine-3-carboxylate?
The InChIKey is XGDTVWJDXPTNIA-CVEARBPZSA-M. The full InChI is InChI=1S/C19H27NO4/c1-12(2)13-7-6-8-14(9-13)15-10-20(11-16(15)17(21)22)18(23)24-19(3,4)5/h6-9,12,15-16H,10-11H2,1-5H3,(H,21,22)/p-1/t15-,16+/m1/s1.
What are the key properties of (3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-propan-2-ylphenyl)pyrrolidine-3-carboxylate?
(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-propan-2-ylphenyl)pyrrolidine-3-carboxylate has a molecular weight of 332.42 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-propan-2-ylphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 156593992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).