tert-butyl N-[1-[(4-chloroanilino)carbamoyl]cyclopropyl]carbamate

C15H20ClN3O3 — CID 170945244

IUPACtert-butyl N-[1-[(4-chloroanilino)carbamoyl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)NNc2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H20ClN3O3/c1-14(2,3)22-13(21)17-15(8-9-15)12(20)19-18-11-6-4-10(16)5-7-11/h4-7,18H,8-9H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyCWOYTBQQXGMUMW-UHFFFAOYSA-N
MW325.80 g/mol
LogP2.84
Rot. Bonds4

About tert-butyl N-[1-[(4-chloroanilino)carbamoyl]cyclopropyl]carbamate

tert-butyl N-[1-[(4-chloroanilino)carbamoyl]cyclopropyl]carbamate (PubChem CID 170945244) has the molecular formula C15H20ClN3O3 and a molecular weight of 325.80 g/mol. Its IUPAC name is tert-butyl N-[1-[(4-chloroanilino)carbamoyl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(4-chloroanilino)carbamoyl]cyclopropyl]carbamate
PubChem CID170945244
Molecular FormulaC15H20ClN3O3
Molecular Weight325.80 g/mol
Exact Mass325.12
IUPAC Nametert-butyl N-[1-[(4-chloroanilino)carbamoyl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)NNc2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H20ClN3O3/c1-14(2,3)22-13(21)17-15(8-9-15)12(20)19-18-11-6-4-10(16)5-7-11/h4-7,18H,8-9H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyCWOYTBQQXGMUMW-UHFFFAOYSA-N
XLogP2.84
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[(2-acetyl-3-chloropyrrol-1-yl)carbamoyl]cyclopropyl]carbamate
CID 144706555
tert-butyl N-[4-[(4-propan-2-ylphenyl)carbamoyl]piperidin-4-yl]carbamate
CID 66921345
tert-butyl N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]carbamate
CID 138469738
tert-butyl N-[1-(phenylcarbamoylcarbamoyl)cyclobutyl]carbamate
CID 70294522
tert-butyl N-[1-(1-hydroxyethenyl)cyclopropyl]carbamate
CID 70266871
tert-butyl N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]carbamate
CID 86722600
tert-butyl N-(1-carbamothioylcyclopropyl)carbamate
CID 58431174
tert-butyl N-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]cyclopropyl]carbamate
CID 142403499
tert-butyl N-[1-(2-aminobenzoyl)-4,4-dimethylcyclohexyl]carbamate
CID 10641332
tert-butyl N-[6-(4-chloroanilino)-3-pyridinyl]carbamate
CID 113018638
tert-butyl N-[1-[(1,4-dimethylpiperidin-4-yl)carbamoyl]cyclopropyl]carbamate
CID 134435769
tert-butyl N-[3-[[1-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-1-bicyclo[1.1.1]pentanyl]carbamate
CID 155634507

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(4-chloroanilino)carbamoyl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[(4-chloroanilino)carbamoyl]cyclopropyl]carbamate (CID 170945244) is tert-butyl N-[1-[(4-chloroanilino)carbamoyl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(4-chloroanilino)carbamoyl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(4-chloroanilino)carbamoyl]cyclopropyl]carbamate is CC(C)(C)OC(=O)NC1(C(=O)NNc2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl N-[1-[(4-chloroanilino)carbamoyl]cyclopropyl]carbamate?
The InChIKey is CWOYTBQQXGMUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O3/c1-14(2,3)22-13(21)17-15(8-9-15)12(20)19-18-11-6-4-10(16)5-7-11/h4-7,18H,8-9H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of tert-butyl N-[1-[(4-chloroanilino)carbamoyl]cyclopropyl]carbamate?
tert-butyl N-[1-[(4-chloroanilino)carbamoyl]cyclopropyl]carbamate has a molecular weight of 325.80 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(4-chloroanilino)carbamoyl]cyclopropyl]carbamate is sourced from PubChem (CID 170945244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).