2-methylpropyl (2S,4R)-2-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate

C16H21ClN2O4 — CID 774378

IUPAC2-methylpropyl (2S,4R)-2-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)COC(=O)N1C[C@H](O)C[C@H]1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN2O4/c1-10(2)9-23-16(22)19-8-13(20)7-14(19)15(21)18-12-5-3-11(17)4-6-12/h3-6,10,13-14,20H,7-9H2,1-2H3,(H,18,21)/t13-,14+/m1/s1
InChIKeyFXUBTSCJBLZGAY-KGLIPLIRSA-N
MW340.81 g/mol
LogP2.51
Rot. Bonds4

About 2-methylpropyl (2S,4R)-2-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate

2-methylpropyl (2S,4R)-2-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 774378) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is 2-methylpropyl (2S,4R)-2-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (2S,4R)-2-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID774378
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Name2-methylpropyl (2S,4R)-2-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)COC(=O)N1C[C@H](O)C[C@H]1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN2O4/c1-10(2)9-23-16(22)19-8-13(20)7-14(19)15(21)18-12-5-3-11(17)4-6-12/h3-6,10,13-14,20H,7-9H2,1-2H3,(H,18,21)/t13-,14+/m1/s1
InChIKeyFXUBTSCJBLZGAY-KGLIPLIRSA-N
XLogP2.51
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4R)-1-N-(4-chlorophenyl)-2-N-(2-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 137359279
2-N-(3,4-dichlorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 2997767
(2r,4s)-N-(3-chloro-4-fluorophenyl)-4-hydroxy-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 129857556
(2r,4s)-N-(4-chlorophenyl)-4-hydroxy-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 129857581
Tert-butyl 2-[(4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 5166855
Isobutyl 2-[(5-fluoro-2-methylanilino)carbonyl]-4-hydroxy-1-pyrrolidinecarboxylate
CID 5238551
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-[[2-(dimethylamino)acetyl]-methylamino]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 11156101
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-[(2-methoxyacetyl)-methylamino]phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 11236932
(2S,4S)-N-(3-chloro-4-fluorophenyl)-4-hydroxypyrrolidine-2-carboxamide
CID 28945169
But-3-enyl 3-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-3-hydroxypyrrolidine-1-carboxylate
CID 46198990
[(2R,4R)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-hydroxypyrrolidin-1-yl] N-(4-chlorophenyl)carbamate
CID 67481360
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-[[3-(dimethylamino)-2-oxopropyl]amino]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 69126716

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S,4R)-2-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of 2-methylpropyl (2S,4R)-2-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (CID 774378) is 2-methylpropyl (2S,4R)-2-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl (2S,4R)-2-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl (2S,4R)-2-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is CC(C)COC(=O)N1C[C@H](O)C[C@H]1C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-methylpropyl (2S,4R)-2-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is FXUBTSCJBLZGAY-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H21ClN2O4/c1-10(2)9-23-16(22)19-8-13(20)7-14(19)15(21)18-12-5-3-11(17)4-6-12/h3-6,10,13-14,20H,7-9H2,1-2H3,(H,18,21)/t13-,14+/m1/s1.
What are the key properties of 2-methylpropyl (2S,4R)-2-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
2-methylpropyl (2S,4R)-2-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 340.81 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2S,4R)-2-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 774378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).