tert-butyl (2S)-2-[[(3-nitrobenzoyl)amino]carbamoyl]pyrrolidine-1-carboxylate

C17H22N4O6 — CID 55944175

IUPACtert-butyl (2S)-2-[[(3-nitrobenzoyl)amino]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H22N4O6/c1-17(2,3)27-16(24)20-9-5-8-13(20)15(23)19-18-14(22)11-6-4-7-12(10-11)21(25)26/h4,6-7,10,13H,5,8-9H2,1-3H3,(H,18,22)(H,19,23)/t13-/m0/s1
InChIKeyKTXMWGYHNVEEOE-ZDUSSCGKSA-N
MW378.39 g/mol
LogP1.76
Rot. Bonds3

About tert-butyl (2S)-2-[[(3-nitrobenzoyl)amino]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(3-nitrobenzoyl)amino]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 55944175) has the molecular formula C17H22N4O6 and a molecular weight of 378.39 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(3-nitrobenzoyl)amino]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(3-nitrobenzoyl)amino]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID55944175
Molecular FormulaC17H22N4O6
Molecular Weight378.39 g/mol
Exact Mass378.15
IUPAC Nametert-butyl (2S)-2-[[(3-nitrobenzoyl)amino]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H22N4O6/c1-17(2,3)27-16(24)20-9-5-8-13(20)15(23)19-18-14(22)11-6-4-7-12(10-11)21(25)26/h4,6-7,10,13H,5,8-9H2,1-3H3,(H,18,22)(H,19,23)/t13-/m0/s1
InChIKeyKTXMWGYHNVEEOE-ZDUSSCGKSA-N
XLogP1.76
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 551022
tert-butyl (2S)-2-[(2-methoxy-5-nitrobenzoyl)carbamoyl]pyrrolidine-1-carboxylate
CID 54446862
tert-butyl 4-[(3-nitrobenzoyl)carbamothioyl]piperazine-1-carboxylate
CID 4927391
tert-butyl N-[3-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl]carbamate
CID 27662819
tert-butyl (2S)-2-[(2-amino-5-nitrophenyl)carbamothioyl]pyrrolidine-1-carboxylate
CID 101237960
tert-butyl 2-[(3-acetamidophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 51149886
N'-(2-cyclopentylsulfanylacetyl)-3-nitrobenzohydrazide
CID 8763621
tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797692
tert-butyl (2S)-2-(acetamidocarbamoyl)piperidine-1-carboxylate
CID 131748452
tert-butyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2884114
methyl (2R)-1-(3-nitrobenzoyl)piperidine-2-carboxylate
CID 79836137
N'-(3-nitrobenzoyl)oxolane-3-carbohydrazide
CID 47443157

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(3-nitrobenzoyl)amino]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(3-nitrobenzoyl)amino]carbamoyl]pyrrolidine-1-carboxylate (CID 55944175) is tert-butyl (2S)-2-[[(3-nitrobenzoyl)amino]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(3-nitrobenzoyl)amino]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(3-nitrobenzoyl)amino]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl (2S)-2-[[(3-nitrobenzoyl)amino]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is KTXMWGYHNVEEOE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N4O6/c1-17(2,3)27-16(24)20-9-5-8-13(20)15(23)19-18-14(22)11-6-4-7-12(10-11)21(25)26/h4,6-7,10,13H,5,8-9H2,1-3H3,(H,18,22)(H,19,23)/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(3-nitrobenzoyl)amino]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[(3-nitrobenzoyl)amino]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 378.39 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(3-nitrobenzoyl)amino]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 55944175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).