tert-butyl 2-[(2-aminophenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate

C17H25N3O3 — CID 123872948

IUPACtert-butyl 2-[(2-aminophenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1(C)C(=O)Nc1ccccc1N
InChIInChI=1S/C17H25N3O3/c1-16(2,3)23-15(22)20-11-7-10-17(20,4)14(21)19-13-9-6-5-8-12(13)18/h5-6,8-9H,7,10-11,18H2,1-4H3,(H,19,21)
InChIKeyJNQJNNSILGTGAN-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.00
Rot. Bonds2

About tert-butyl 2-[(2-aminophenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate

tert-butyl 2-[(2-aminophenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate (PubChem CID 123872948) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is tert-butyl 2-[(2-aminophenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2-aminophenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate
PubChem CID123872948
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Nametert-butyl 2-[(2-aminophenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1(C)C(=O)Nc1ccccc1N
InChIInChI=1S/C17H25N3O3/c1-16(2,3)23-15(22)20-11-7-10-17(20,4)14(21)19-13-9-6-5-8-12(13)18/h5-6,8-9H,7,10-11,18H2,1-4H3,(H,19,21)
InChIKeyJNQJNNSILGTGAN-UHFFFAOYSA-N
XLogP3.00
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(2-amino-4-chloro-3-methylphenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate
CID 118142608
tert-butyl (2S)-2-[[2-amino-3-(aminomethyl)-4-chlorophenyl]carbamoyl]-2-methylpyrrolidine-1-carboxylate
CID 150993777
ditert-butyl 2-methylpyrrolidine-1,2-dicarboxylate
CID 68574402
benzyl 2-[(2-amino-3-carbamoylphenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate
CID 25194663
tert-butyl (2R)-2-(2-amino-3-formylbenzoyl)-2-methylpyrrolidine-1-carboxylate
CID 151355261
tert-butyl (2S)-2-[[(5-fluoro-2-pyridinyl)amino]carbamoyl]-2-methylpyrrolidine-1-carboxylate
CID 129277246
tert-butyl N-[5-[(2-aminophenyl)carbamoyl]-1-bicyclo[3.1.1]heptanyl]carbamate
CID 68555328
tert-butyl (2R)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-2-methylpyrrolidine-1-carboxylate
CID 155007259
2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 42614787
(2R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 27281688
tert-butyl 3-[2-(2-aminoanilino)-2-oxoethyl]piperidine-1-carboxylate
CID 130474740
tert-butyl 2-(2-aminoethyl)-2-(2-methylphenyl)pyrrolidine-1-carboxylate
CID 115059166

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-aminophenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(2-aminophenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate (CID 123872948) is tert-butyl 2-[(2-aminophenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2-aminophenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(2-aminophenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1(C)C(=O)Nc1ccccc1N.
What is the InChIKey of tert-butyl 2-[(2-aminophenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate?
The InChIKey is JNQJNNSILGTGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-16(2,3)23-15(22)20-11-7-10-17(20,4)14(21)19-13-9-6-5-8-12(13)18/h5-6,8-9H,7,10-11,18H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl 2-[(2-aminophenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate?
tert-butyl 2-[(2-aminophenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-aminophenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 123872948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).