tert-butyl 2-[(4-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate

C17H24N2O3 — CID 3952743

IUPACtert-butyl 2-[(4-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(NC(=O)C2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H24N2O3/c1-12-7-9-13(10-8-12)18-15(20)14-6-5-11-19(14)16(21)22-17(2,3)4/h7-10,14H,5-6,11H2,1-4H3,(H,18,20)
InChIKeyRKYIEPATGAUQPC-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.33
Rot. Bonds2

About tert-butyl 2-[(4-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(4-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 3952743) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is tert-butyl 2-[(4-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID3952743
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Nametert-butyl 2-[(4-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(NC(=O)C2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H24N2O3/c1-12-7-9-13(10-8-12)18-15(20)14-6-5-11-19(14)16(21)22-17(2,3)4/h7-10,14H,5-6,11H2,1-4H3,(H,18,20)
InChIKeyRKYIEPATGAUQPC-UHFFFAOYSA-N
XLogP3.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Bumecaine
CID 65770
N-(4-acetylphenyl)-2-(pyrrolidin-1-yl)acetamide
CID 930524
6-Ammonio-N-(Trifluoroacetyl)-L-Norleucyl-N-[4-(1-Methylethyl)phenyl]-L-Prolinamide
CID 445368
tert-butyl (2S)-2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11922845
Tert-butyl2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3136692
N-(Trifluoroacetyl)-L-Valyl-N-[4-(Trifluoromethyl)phenyl]-L-Alaninamide
CID 445372
(2S,3S)-3-(4-acetamidophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium
CID 23647706
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(N-methylacetamido)phenyl]-1-oxobutan-2-aminium
CID 23647710
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-phenylpyrrolidine-2-carboxamide
CID 23646334
1-(4-Methylphenyl)-3-[(4-methylphenyl)amino]-2,5-pyrrolidinedione
CID 2927700
tert-butyl (2S)-2-[(2,3-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 685073
tert-butyl (2S)-2-[(4-acetylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2379400

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 3952743) is tert-butyl 2-[(4-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate is Cc1ccc(NC(=O)C2CCCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[(4-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is RKYIEPATGAUQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-12-7-9-13(10-8-12)18-15(20)14-6-5-11-19(14)16(21)22-17(2,3)4/h7-10,14H,5-6,11H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl 2-[(4-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(4-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 3952743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).