(2R)-2-tert-butyl-3-[[2-(3-chloro-4-fluorophenyl)phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylic acid

C23H26ClFN2O4 — CID 121411301

IUPAC(2R)-2-tert-butyl-3-[[2-(3-chloro-4-fluorophenyl)phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@H]1C(COC(=O)Nc2ccccc2-c2ccc(F)c(Cl)c2)CCN1C(=O)O
InChIInChI=1S/C23H26ClFN2O4/c1-23(2,3)20-15(10-11-27(20)22(29)30)13-31-21(28)26-19-7-5-4-6-16(19)14-8-9-18(25)17(24)12-14/h4-9,12,15,20H,10-11,13H2,1-3H3,(H,26,28)(H,29,30)/t15?,20-/m1/s1
InChIKeyLMFGOGPFPIHANG-YQYDADCPSA-N
MW448.92 g/mol
LogP6.11
Rot. Bonds4

About (2R)-2-tert-butyl-3-[[2-(3-chloro-4-fluorophenyl)phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylic acid

(2R)-2-tert-butyl-3-[[2-(3-chloro-4-fluorophenyl)phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylic acid (PubChem CID 121411301) has the molecular formula C23H26ClFN2O4 and a molecular weight of 448.92 g/mol. Its IUPAC name is (2R)-2-tert-butyl-3-[[2-(3-chloro-4-fluorophenyl)phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-tert-butyl-3-[[2-(3-chloro-4-fluorophenyl)phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylic acid
PubChem CID121411301
Molecular FormulaC23H26ClFN2O4
Molecular Weight448.92 g/mol
Exact Mass448.16
IUPAC Name(2R)-2-tert-butyl-3-[[2-(3-chloro-4-fluorophenyl)phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@H]1C(COC(=O)Nc2ccccc2-c2ccc(F)c(Cl)c2)CCN1C(=O)O
InChIInChI=1S/C23H26ClFN2O4/c1-23(2,3)20-15(10-11-27(20)22(29)30)13-31-21(28)26-19-7-5-4-6-16(19)14-8-9-18(25)17(24)12-14/h4-9,12,15,20H,10-11,13H2,1-3H3,(H,26,28)(H,29,30)/t15?,20-/m1/s1
InChIKeyLMFGOGPFPIHANG-YQYDADCPSA-N
XLogP6.11
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.92
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-tert-butyl-3-[[2-(3-chloro-4-fluorophenyl)phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylic acid with MolForge

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Related Compounds

[(3R)-1-ethylpyrrolidin-3-yl]methyl N-[2-(3-chloro-4-fluorophenyl)phenyl]carbamate
CID 121425475
(1-propan-2-ylpyrrolidin-3-yl)methyl N-[2-(3-chloro-4-fluorophenyl)phenyl]carbamate
CID 144785480
ethyl 2-[(2S)-2-[[2-(3-chloro-4-fluorophenyl)phenyl]carbamoyloxymethyl]-1-methylpyrrolidin-1-ium-1-yl]acetate bromide
CID 170649843
acetic acid;9H-fluoren-9-ylmethyl N-(2-phenylphenyl)carbamate
CID 66925363
2-[[4-[[2-(3-chloro-4-fluorophenyl)-3-fluorophenyl]carbamoyloxymethyl]cyclohexyl]methoxy]acetic acid
CID 140562491
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-fluorobenzoic acid
CID 46737340
[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl N-[2-(4-phenylphenyl)phenyl]carbamate
CID 69311024
tert-butyl 4-[[2-(4-chlorophenyl)-4-fluorophenyl]carbamoyloxymethyl]piperidine-1-carboxylate
CID 138710937
[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate
CID 121425501
tert-butyl 4-[[2-(2-chlorophenyl)-4-fluorophenyl]carbamoyloxymethyl]piperidine-1-carboxylate
CID 138710678
5-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzenesulfonic acid
CID 87330347
4-[[4-fluoro-2-(4-fluorophenyl)phenyl]carbamoyloxymethyl]piperidine-1-carboxylic acid
CID 138680042

Frequently Asked Questions

What is the IUPAC name of (2R)-2-tert-butyl-3-[[2-(3-chloro-4-fluorophenyl)phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R)-2-tert-butyl-3-[[2-(3-chloro-4-fluorophenyl)phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylic acid (CID 121411301) is (2R)-2-tert-butyl-3-[[2-(3-chloro-4-fluorophenyl)phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-tert-butyl-3-[[2-(3-chloro-4-fluorophenyl)phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R)-2-tert-butyl-3-[[2-(3-chloro-4-fluorophenyl)phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylic acid is CC(C)(C)[C@H]1C(COC(=O)Nc2ccccc2-c2ccc(F)c(Cl)c2)CCN1C(=O)O.
What is the InChIKey of (2R)-2-tert-butyl-3-[[2-(3-chloro-4-fluorophenyl)phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is LMFGOGPFPIHANG-YQYDADCPSA-N. The full InChI is InChI=1S/C23H26ClFN2O4/c1-23(2,3)20-15(10-11-27(20)22(29)30)13-31-21(28)26-19-7-5-4-6-16(19)14-8-9-18(25)17(24)12-14/h4-9,12,15,20H,10-11,13H2,1-3H3,(H,26,28)(H,29,30)/t15?,20-/m1/s1.
What are the key properties of (2R)-2-tert-butyl-3-[[2-(3-chloro-4-fluorophenyl)phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylic acid?
(2R)-2-tert-butyl-3-[[2-(3-chloro-4-fluorophenyl)phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 448.92 g/mol, XLogP of 6.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-tert-butyl-3-[[2-(3-chloro-4-fluorophenyl)phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 121411301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).