tert-butyl 2-[(2-fluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate

C17H23FN2O3 — CID 4877796

IUPACtert-butyl 2-[(2-fluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)NCc1ccccc1F
InChIInChI=1S/C17H23FN2O3/c1-17(2,3)23-16(22)20-10-6-9-14(20)15(21)19-11-12-7-4-5-8-13(12)18/h4-5,7-8,14H,6,9-11H2,1-3H3,(H,19,21)
InChIKeyRBBLEQBWNSLCGC-UHFFFAOYSA-N
MW322.38 g/mol
LogP2.84
Rot. Bonds3

About tert-butyl 2-[(2-fluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(2-fluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 4877796) has the molecular formula C17H23FN2O3 and a molecular weight of 322.38 g/mol. Its IUPAC name is tert-butyl 2-[(2-fluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2-fluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID4877796
Molecular FormulaC17H23FN2O3
Molecular Weight322.38 g/mol
Exact Mass322.17
IUPAC Nametert-butyl 2-[(2-fluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)NCc1ccccc1F
InChIInChI=1S/C17H23FN2O3/c1-17(2,3)23-16(22)20-10-6-9-14(20)15(21)19-11-12-7-4-5-8-13(12)18/h4-5,7-8,14H,6,9-11H2,1-3H3,(H,19,21)
InChIKeyRBBLEQBWNSLCGC-UHFFFAOYSA-N
XLogP2.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
CID 9906804
N-benzyl-5-oxopyrrolidine-2-carboxamide
CID 3519775
(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-benzylpyrrolidine-2-carboxamide
CID 10178009
Smac peptido-mimetic 6h
CID 11176734
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
(R)-N-Benzyl-2-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 155213164
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
Dipeptide diaminobutyroyl benzylamide diacetate
CID 71465152

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-fluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(2-fluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate (CID 4877796) is tert-butyl 2-[(2-fluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2-fluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(2-fluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)NCc1ccccc1F.
What is the InChIKey of tert-butyl 2-[(2-fluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is RBBLEQBWNSLCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O3/c1-17(2,3)23-16(22)20-10-6-9-14(20)15(21)19-11-12-7-4-5-8-13(12)18/h4-5,7-8,14H,6,9-11H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl 2-[(2-fluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(2-fluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 322.38 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-fluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 4877796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).