tert-butyl 2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate

C17H23N3O5 — CID 551022

IUPACtert-butyl 2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23N3O5/c1-11-7-8-12(20(23)24)10-13(11)18-15(21)14-6-5-9-19(14)16(22)25-17(2,3)4/h7-8,10,14H,5-6,9H2,1-4H3,(H,18,21)
InChIKeyZIYWDHNFTQTFKV-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.24
Rot. Bonds3

About tert-butyl 2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 551022) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is tert-butyl 2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID551022
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Nametert-butyl 2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23N3O5/c1-11-7-8-12(20(23)24)10-13(11)18-15(21)14-6-5-9-19(14)16(22)25-17(2,3)4/h7-8,10,14H,5-6,9H2,1-4H3,(H,18,21)
InChIKeyZIYWDHNFTQTFKV-UHFFFAOYSA-N
XLogP3.24
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

phenyl (2S)-2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 1123838
tert-butyl 2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876304
tert-butyl (2S)-2-[(2-amino-5-nitrophenyl)carbamothioyl]pyrrolidine-1-carboxylate
CID 101237960
tert-butyl 2-[(4-chloro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3127525
tert-butyl 2-[(4-bromo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 68808253
tert-butyl 2-[(2,3-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3136691
tert-butyl (2S)-2-[(2-methoxy-5-nitrobenzoyl)carbamoyl]pyrrolidine-1-carboxylate
CID 54446862
1-N,4-N-bis(2-methyl-5-nitrophenyl)cyclohexane-1,4-dicarboxamide
CID 4927083
tert-butyl 2-[[4-[5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 76708767
tert-butyl (2S)-2-[[(3-nitrobenzoyl)amino]carbamoyl]pyrrolidine-1-carboxylate
CID 55944175
tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797692
tert-butyl (2R)-2-[(2-methoxy-5-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 41373974

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 551022) is tert-butyl 2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate is Cc1ccc([N+](=O)[O-])cc1NC(=O)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is ZIYWDHNFTQTFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-11-7-8-12(20(23)24)10-13(11)18-15(21)14-6-5-9-19(14)16(22)25-17(2,3)4/h7-8,10,14H,5-6,9H2,1-4H3,(H,18,21).
What are the key properties of tert-butyl 2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 551022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).