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

C18H25N3O4 — CID 51149886

IUPACtert-butyl 2-[(3-acetamidophenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(=O)Nc1cccc(NC(=O)C2CCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H25N3O4/c1-12(22)19-13-7-5-8-14(11-13)20-16(23)15-9-6-10-21(15)17(24)25-18(2,3)4/h5,7-8,11,15H,6,9-10H2,1-4H3,(H,19,22)(H,20,23)
InChIKeyVQPCISVSMGZKSW-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.98
Rot. Bonds3

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

tert-butyl 2-[(3-acetamidophenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 51149886) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is tert-butyl 2-[(3-acetamidophenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(3-acetamidophenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID51149886
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Nametert-butyl 2-[(3-acetamidophenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(=O)Nc1cccc(NC(=O)C2CCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H25N3O4/c1-12(22)19-13-7-5-8-14(11-13)20-16(23)15-9-6-10-21(15)17(24)25-18(2,3)4/h5,7-8,11,15H,6,9-10H2,1-4H3,(H,19,22)(H,20,23)
InChIKeyVQPCISVSMGZKSW-UHFFFAOYSA-N
XLogP2.98
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 2884114
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CID 9138621
tert-butyl (2R)-2-(phenylcarbamoyl)piperidine-1-carboxylate
CID 52774591
tert-butyl (2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 11937062
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-[(3,5-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 36765757
tert-butyl (2R)-2-[(4-carbamoylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 8023967
tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797692
tert-butyl 2-amino-4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]imidazole-1-carboxylate
CID 122191377
tert-butyl (2S)-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70174711
tert-butyl 2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876068
tert-butyl (2R)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-acetamidophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(3-acetamidophenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 51149886) is tert-butyl 2-[(3-acetamidophenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(3-acetamidophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(3-acetamidophenyl)carbamoyl]pyrrolidine-1-carboxylate is CC(=O)Nc1cccc(NC(=O)C2CCCN2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[(3-acetamidophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is VQPCISVSMGZKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-12(22)19-13-7-5-8-14(11-13)20-16(23)15-9-6-10-21(15)17(24)25-18(2,3)4/h5,7-8,11,15H,6,9-10H2,1-4H3,(H,19,22)(H,20,23).
What are the key properties of tert-butyl 2-[(3-acetamidophenyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(3-acetamidophenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 347.42 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-acetamidophenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 51149886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).