tert-butyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate

C17H24N2O3 — CID 2884114

IUPACtert-butyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cccc(NC(=O)C2CCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H24N2O3/c1-12-7-5-8-13(11-12)18-15(20)14-9-6-10-19(14)16(21)22-17(2,3)4/h5,7-8,11,14H,6,9-10H2,1-4H3,(H,18,20)
InChIKeyIEMZXGFKOZXEQP-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.33
Rot. Bonds2

About tert-butyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 2884114) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is tert-butyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID2884114
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Nametert-butyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cccc(NC(=O)C2CCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H24N2O3/c1-12-7-5-8-13(11-12)18-15(20)14-9-6-10-19(14)16(21)22-17(2,3)4/h5,7-8,11,14H,6,9-10H2,1-4H3,(H,18,20)
InChIKeyIEMZXGFKOZXEQP-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

tert-butyl 2-[(3-acetamidophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 51149886
tert-butyl (2R)-2-[(3,5-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 36765757
tert-butyl (2R)-2-[(3-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 9138621
tert-butyl (2S)-2-[[3-methyl-4-[2-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 118691654
tert-butyl (2R)-2-(phenylcarbamoyl)piperidine-1-carboxylate
CID 52774591
phenyl (2S)-2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 6543354
tert-butyl (2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 11937062
tert-butyl 2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876304
tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797692
1-(4-methylbenzoyl)-N-(3-methylphenyl)pyrrolidine-2-carboxamide
CID 46756185
tert-butyl (2R)-2-[(4-carbamoylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 8023967
tert-butyl 4-[(3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 9039069

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 2884114) is tert-butyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate is Cc1cccc(NC(=O)C2CCCN2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is IEMZXGFKOZXEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-12-7-5-8-13(11-12)18-15(20)14-9-6-10-19(14)16(21)22-17(2,3)4/h5,7-8,11,14H,6,9-10H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(3-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-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 2884114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).