tert-butyl 2-[1-(3,4-difluorophenyl)ethylcarbamoyl]-2-methylpyrrolidine-1-carboxylate

C19H26F2N2O3 — CID 71845235

IUPACtert-butyl 2-[1-(3,4-difluorophenyl)ethylcarbamoyl]-2-methylpyrrolidine-1-carboxylate
SMILESCC(NC(=O)C1(C)CCCN1C(=O)OC(C)(C)C)c1ccc(F)c(F)c1
InChIInChI=1S/C19H26F2N2O3/c1-12(13-7-8-14(20)15(21)11-13)22-16(24)19(5)9-6-10-23(19)17(25)26-18(2,3)4/h7-8,11-12H,6,9-10H2,1-5H3,(H,22,24)
InChIKeyQDDPEEBKDWXKFI-UHFFFAOYSA-N
MW368.42 g/mol
LogP3.93
Rot. Bonds3

About tert-butyl 2-[1-(3,4-difluorophenyl)ethylcarbamoyl]-2-methylpyrrolidine-1-carboxylate

tert-butyl 2-[1-(3,4-difluorophenyl)ethylcarbamoyl]-2-methylpyrrolidine-1-carboxylate (PubChem CID 71845235) has the molecular formula C19H26F2N2O3 and a molecular weight of 368.42 g/mol. Its IUPAC name is tert-butyl 2-[1-(3,4-difluorophenyl)ethylcarbamoyl]-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[1-(3,4-difluorophenyl)ethylcarbamoyl]-2-methylpyrrolidine-1-carboxylate
PubChem CID71845235
Molecular FormulaC19H26F2N2O3
Molecular Weight368.42 g/mol
Exact Mass368.19
IUPAC Nametert-butyl 2-[1-(3,4-difluorophenyl)ethylcarbamoyl]-2-methylpyrrolidine-1-carboxylate
SMILESCC(NC(=O)C1(C)CCCN1C(=O)OC(C)(C)C)c1ccc(F)c(F)c1
InChIInChI=1S/C19H26F2N2O3/c1-12(13-7-8-14(20)15(21)11-13)22-16(24)19(5)9-6-10-23(19)17(25)26-18(2,3)4/h7-8,11-12H,6,9-10H2,1-5H3,(H,22,24)
InChIKeyQDDPEEBKDWXKFI-UHFFFAOYSA-N
XLogP3.93
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-benzylpyrrolidine-2-carboxamide
CID 10178009
Smac peptido-mimetic 1
CID 11200722
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(diphenylmethyl)pyrrolidine-2-carboxamide
CID 11317764
(2S)-1-[(2S)-2-[(2S)-2-aminobutanamido]-3-methylbutanoyl]-N-(diphenylmethyl)pyrrolidine-2-carboxamide
CID 11351754
D-phenylalanyl-N-benzyl-L-prolinamide
CID 25113125
1-Pyrrolidineacetamide, N-[(2-fluorophenyl)methyl]-|A-methyl-2,5-dioxo-, (|AR)-
CID 155213179
Tert-butyl 2-(phenethylcarbamoyl)pyrrolidine-1-carboxylate
CID 664250
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-(3-fluorophenyl)ethyl]carbamate
CID 11493500
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-(2-fluorophenyl)ethyl]carbamate
CID 11537070
tert-butyl N-[(S)-[(cyanomethyl)carbamoyl](phenyl)methyl]carbamate
CID 11659287
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-(4-fluorophenyl)ethyl]carbamate
CID 11709547
(2S)-1-[(2S)-2-[(2S)-2-aminobutanamido]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide
CID 23646337

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(3,4-difluorophenyl)ethylcarbamoyl]-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[1-(3,4-difluorophenyl)ethylcarbamoyl]-2-methylpyrrolidine-1-carboxylate (CID 71845235) is tert-butyl 2-[1-(3,4-difluorophenyl)ethylcarbamoyl]-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[1-(3,4-difluorophenyl)ethylcarbamoyl]-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[1-(3,4-difluorophenyl)ethylcarbamoyl]-2-methylpyrrolidine-1-carboxylate is CC(NC(=O)C1(C)CCCN1C(=O)OC(C)(C)C)c1ccc(F)c(F)c1.
What is the InChIKey of tert-butyl 2-[1-(3,4-difluorophenyl)ethylcarbamoyl]-2-methylpyrrolidine-1-carboxylate?
The InChIKey is QDDPEEBKDWXKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N2O3/c1-12(13-7-8-14(20)15(21)11-13)22-16(24)19(5)9-6-10-23(19)17(25)26-18(2,3)4/h7-8,11-12H,6,9-10H2,1-5H3,(H,22,24).
What are the key properties of tert-butyl 2-[1-(3,4-difluorophenyl)ethylcarbamoyl]-2-methylpyrrolidine-1-carboxylate?
tert-butyl 2-[1-(3,4-difluorophenyl)ethylcarbamoyl]-2-methylpyrrolidine-1-carboxylate has a molecular weight of 368.42 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(3,4-difluorophenyl)ethylcarbamoyl]-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 71845235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).