tert-butyl 2-[(2-amino-4-chloro-3-methylphenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate

C18H26ClN3O3 — CID 118142608

IUPACtert-butyl 2-[(2-amino-4-chloro-3-methylphenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate
SMILESCc1c(Cl)ccc(NC(=O)C2(C)CCCN2C(=O)OC(C)(C)C)c1N
InChIInChI=1S/C18H26ClN3O3/c1-11-12(19)7-8-13(14(11)20)21-15(23)18(5)9-6-10-22(18)16(24)25-17(2,3)4/h7-8H,6,9-10,20H2,1-5H3,(H,21,23)
InChIKeyCORFQPFEGSYSRN-UHFFFAOYSA-N
MW367.88 g/mol
LogP3.96
Rot. Bonds2

About tert-butyl 2-[(2-amino-4-chloro-3-methylphenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate

tert-butyl 2-[(2-amino-4-chloro-3-methylphenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate (PubChem CID 118142608) has the molecular formula C18H26ClN3O3 and a molecular weight of 367.88 g/mol. Its IUPAC name is tert-butyl 2-[(2-amino-4-chloro-3-methylphenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2-amino-4-chloro-3-methylphenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate
PubChem CID118142608
Molecular FormulaC18H26ClN3O3
Molecular Weight367.88 g/mol
Exact Mass367.17
IUPAC Nametert-butyl 2-[(2-amino-4-chloro-3-methylphenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate
SMILESCc1c(Cl)ccc(NC(=O)C2(C)CCCN2C(=O)OC(C)(C)C)c1N
InChIInChI=1S/C18H26ClN3O3/c1-11-12(19)7-8-13(14(11)20)21-15(23)18(5)9-6-10-22(18)16(24)25-17(2,3)4/h7-8H,6,9-10,20H2,1-5H3,(H,21,23)
InChIKeyCORFQPFEGSYSRN-UHFFFAOYSA-N
XLogP3.96
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 53.96
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 (2S)-2-[[2-amino-3-(aminomethyl)-4-chlorophenyl]carbamoyl]-2-methylpyrrolidine-1-carboxylate
CID 150993777
tert-butyl 2-[(2-aminophenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate
CID 123872948
ditert-butyl 2-methylpyrrolidine-1,2-dicarboxylate
CID 68574402
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
benzyl 2-[(2-amino-3-carbamoylphenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate
CID 25194663
tert-butyl (2R)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-2-methylpyrrolidine-1-carboxylate
CID 155007259
(2R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 27281688
2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 42614787
tert-butyl 4-[(4-amino-3,5-dichlorophenyl)carbamoyl]-4-(methoxymethyl)piperidine-1-carboxylate
CID 100623657
tert-butyl (2R)-2-amino-2-methylpyrrolidine-1-carboxylate
CID 154191796
(2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylate
CID 27281685

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-amino-4-chloro-3-methylphenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(2-amino-4-chloro-3-methylphenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate (CID 118142608) is tert-butyl 2-[(2-amino-4-chloro-3-methylphenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2-amino-4-chloro-3-methylphenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(2-amino-4-chloro-3-methylphenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate is Cc1c(Cl)ccc(NC(=O)C2(C)CCCN2C(=O)OC(C)(C)C)c1N.
What is the InChIKey of tert-butyl 2-[(2-amino-4-chloro-3-methylphenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate?
The InChIKey is CORFQPFEGSYSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O3/c1-11-12(19)7-8-13(14(11)20)21-15(23)18(5)9-6-10-22(18)16(24)25-17(2,3)4/h7-8H,6,9-10,20H2,1-5H3,(H,21,23).
What are the key properties of tert-butyl 2-[(2-amino-4-chloro-3-methylphenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate?
tert-butyl 2-[(2-amino-4-chloro-3-methylphenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate has a molecular weight of 367.88 g/mol, XLogP of 3.96, 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-amino-4-chloro-3-methylphenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 118142608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).