(1-propan-2-ylpyrrolidin-3-yl)methyl N-[2-(3-chloro-4-fluorophenyl)phenyl]carbamate

C21H24ClFN2O2 — CID 144785480

IUPAC(1-propan-2-ylpyrrolidin-3-yl)methyl N-[2-(3-chloro-4-fluorophenyl)phenyl]carbamate
SMILESCC(C)N1CCC(COC(=O)Nc2ccccc2-c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C21H24ClFN2O2/c1-14(2)25-10-9-15(12-25)13-27-21(26)24-20-6-4-3-5-17(20)16-7-8-19(23)18(22)11-16/h3-8,11,14-15H,9-10,12-13H2,1-2H3,(H,24,26)
InChIKeyJTHGYWGNZUABGW-UHFFFAOYSA-N
MW390.89 g/mol
LogP5.42
Rot. Bonds5

About (1-propan-2-ylpyrrolidin-3-yl)methyl N-[2-(3-chloro-4-fluorophenyl)phenyl]carbamate

(1-propan-2-ylpyrrolidin-3-yl)methyl N-[2-(3-chloro-4-fluorophenyl)phenyl]carbamate (PubChem CID 144785480) has the molecular formula C21H24ClFN2O2 and a molecular weight of 390.89 g/mol. Its IUPAC name is (1-propan-2-ylpyrrolidin-3-yl)methyl N-[2-(3-chloro-4-fluorophenyl)phenyl]carbamate.

Molecular Properties

Compound Name(1-propan-2-ylpyrrolidin-3-yl)methyl N-[2-(3-chloro-4-fluorophenyl)phenyl]carbamate
PubChem CID144785480
Molecular FormulaC21H24ClFN2O2
Molecular Weight390.89 g/mol
Exact Mass390.15
IUPAC Name(1-propan-2-ylpyrrolidin-3-yl)methyl N-[2-(3-chloro-4-fluorophenyl)phenyl]carbamate
SMILESCC(C)N1CCC(COC(=O)Nc2ccccc2-c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C21H24ClFN2O2/c1-14(2)25-10-9-15(12-25)13-27-21(26)24-20-6-4-3-5-17(20)16-7-8-19(23)18(22)11-16/h3-8,11,14-15H,9-10,12-13H2,1-2H3,(H,24,26)
InChIKeyJTHGYWGNZUABGW-UHFFFAOYSA-N
XLogP5.42
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.89
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-1-ethylpyrrolidin-3-yl]methyl N-[2-(3-chloro-4-fluorophenyl)phenyl]carbamate
CID 121425475
(2R)-2-tert-butyl-3-[[2-(3-chloro-4-fluorophenyl)phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylic acid
CID 121411301
ethyl 2-[(2S)-2-[[2-(3-chloro-4-fluorophenyl)phenyl]carbamoyloxymethyl]-1-methylpyrrolidin-1-ium-1-yl]acetate bromide
CID 170649843
2-[[4-[[2-(3-chloro-4-fluorophenyl)-3-fluorophenyl]carbamoyloxymethyl]cyclohexyl]methoxy]acetic acid
CID 140562491
[(3R)-1-methylpyrrolidin-3-yl]methyl N-(2-bromophenyl)carbamate
CID 121425420
tert-butyl 4-[[2-(4-chlorophenyl)-4-fluorophenyl]carbamoyloxymethyl]piperidine-1-carboxylate
CID 138710937
tert-butyl 4-[[2-(2-chlorophenyl)-4-fluorophenyl]carbamoyloxymethyl]piperidine-1-carboxylate
CID 138710678
1-[1-[1-(3-chloro-4-fluorophenyl)ethyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 63263345
[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate
CID 121425501
[2-(3-chloro-4-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
CID 121411246
N'-(2-fluorophenyl)-N-[(1-propan-2-ylpiperidin-4-yl)methyl]oxamide
CID 16886603
N-(5-amino-2-fluorophenyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]propanamide
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Frequently Asked Questions

What is the IUPAC name of (1-propan-2-ylpyrrolidin-3-yl)methyl N-[2-(3-chloro-4-fluorophenyl)phenyl]carbamate?
The IUPAC name of (1-propan-2-ylpyrrolidin-3-yl)methyl N-[2-(3-chloro-4-fluorophenyl)phenyl]carbamate (CID 144785480) is (1-propan-2-ylpyrrolidin-3-yl)methyl N-[2-(3-chloro-4-fluorophenyl)phenyl]carbamate.
What is the SMILES notation for (1-propan-2-ylpyrrolidin-3-yl)methyl N-[2-(3-chloro-4-fluorophenyl)phenyl]carbamate?
The canonical SMILES for (1-propan-2-ylpyrrolidin-3-yl)methyl N-[2-(3-chloro-4-fluorophenyl)phenyl]carbamate is CC(C)N1CCC(COC(=O)Nc2ccccc2-c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of (1-propan-2-ylpyrrolidin-3-yl)methyl N-[2-(3-chloro-4-fluorophenyl)phenyl]carbamate?
The InChIKey is JTHGYWGNZUABGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O2/c1-14(2)25-10-9-15(12-25)13-27-21(26)24-20-6-4-3-5-17(20)16-7-8-19(23)18(22)11-16/h3-8,11,14-15H,9-10,12-13H2,1-2H3,(H,24,26).
What are the key properties of (1-propan-2-ylpyrrolidin-3-yl)methyl N-[2-(3-chloro-4-fluorophenyl)phenyl]carbamate?
(1-propan-2-ylpyrrolidin-3-yl)methyl N-[2-(3-chloro-4-fluorophenyl)phenyl]carbamate has a molecular weight of 390.89 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propan-2-ylpyrrolidin-3-yl)methyl N-[2-(3-chloro-4-fluorophenyl)phenyl]carbamate is sourced from PubChem (CID 144785480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).