[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(4-tert-butylphenyl)-4-fluorophenyl]carbamate

C23H29FN2O2 — CID 121425528

IUPAC[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(4-tert-butylphenyl)-4-fluorophenyl]carbamate
SMILESCN1CCC[C@H]1COC(=O)Nc1ccc(F)cc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H29FN2O2/c1-23(2,3)17-9-7-16(8-10-17)20-14-18(24)11-12-21(20)25-22(27)28-15-19-6-5-13-26(19)4/h7-12,14,19H,5-6,13,15H2,1-4H3,(H,25,27)/t19-/m0/s1
InChIKeyCIUBOWZZGJVPME-IBGZPJMESA-N
MW384.50 g/mol
LogP5.43
Rot. Bonds4

About [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(4-tert-butylphenyl)-4-fluorophenyl]carbamate

[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(4-tert-butylphenyl)-4-fluorophenyl]carbamate (PubChem CID 121425528) has the molecular formula C23H29FN2O2 and a molecular weight of 384.50 g/mol. Its IUPAC name is [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(4-tert-butylphenyl)-4-fluorophenyl]carbamate.

Molecular Properties

Compound Name[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(4-tert-butylphenyl)-4-fluorophenyl]carbamate
PubChem CID121425528
Molecular FormulaC23H29FN2O2
Molecular Weight384.50 g/mol
Exact Mass384.22
IUPAC Name[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(4-tert-butylphenyl)-4-fluorophenyl]carbamate
SMILESCN1CCC[C@H]1COC(=O)Nc1ccc(F)cc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H29FN2O2/c1-23(2,3)17-9-7-16(8-10-17)20-14-18(24)11-12-21(20)25-22(27)28-15-19-6-5-13-26(19)4/h7-12,14,19H,5-6,13,15H2,1-4H3,(H,25,27)/t19-/m0/s1
InChIKeyCIUBOWZZGJVPME-IBGZPJMESA-N
XLogP5.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.50
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate
CID 121425501
[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3-fluorophenyl)-4-(hydroxymethyl)phenyl]carbamate
CID 121425540
2-(1-methylpyrrolidin-2-yl)ethyl N-[4-chloro-2-(3,5-difluorophenyl)phenyl]carbamate
CID 121425433
4-[[4-fluoro-2-(4-fluorophenyl)phenyl]carbamoyloxymethyl]piperidine-1-carboxylic acid
CID 138680042
tert-butyl 4-[[2-(4-chlorophenyl)-4-fluorophenyl]carbamoyloxymethyl]piperidine-1-carboxylate
CID 138710937
tert-butyl 4-[[4-fluoro-2-(4-methoxyphenyl)phenyl]carbamoyloxymethyl]piperidine-1-carboxylate
CID 138710663
(1-methylpyrrolidin-2-yl)methyl N-(2,6-dimethylphenyl)carbamate
CID 28801
methyl 4-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoate
CID 58575050
N-(4-tert-butylphenyl)-2-(1-methylpyrrolidin-2-yl)acetamide
CID 110858473
[(3R)-pyrrolidin-3-yl]methyl N-[2-(3,5-difluorophenyl)-4-fluorophenyl]carbamate
CID 121425435
tert-butyl 4-[[2-(2-chlorophenyl)-4-fluorophenyl]carbamoyloxymethyl]piperidine-1-carboxylate
CID 138710678
[(2S)-1-methylpyrrolidin-2-yl]methyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 46213516

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(4-tert-butylphenyl)-4-fluorophenyl]carbamate?
The IUPAC name of [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(4-tert-butylphenyl)-4-fluorophenyl]carbamate (CID 121425528) is [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(4-tert-butylphenyl)-4-fluorophenyl]carbamate.
What is the SMILES notation for [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(4-tert-butylphenyl)-4-fluorophenyl]carbamate?
The canonical SMILES for [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(4-tert-butylphenyl)-4-fluorophenyl]carbamate is CN1CCC[C@H]1COC(=O)Nc1ccc(F)cc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(4-tert-butylphenyl)-4-fluorophenyl]carbamate?
The InChIKey is CIUBOWZZGJVPME-IBGZPJMESA-N. The full InChI is InChI=1S/C23H29FN2O2/c1-23(2,3)17-9-7-16(8-10-17)20-14-18(24)11-12-21(20)25-22(27)28-15-19-6-5-13-26(19)4/h7-12,14,19H,5-6,13,15H2,1-4H3,(H,25,27)/t19-/m0/s1.
What are the key properties of [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(4-tert-butylphenyl)-4-fluorophenyl]carbamate?
[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(4-tert-butylphenyl)-4-fluorophenyl]carbamate has a molecular weight of 384.50 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(4-tert-butylphenyl)-4-fluorophenyl]carbamate is sourced from PubChem (CID 121425528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).