tert-butyl N-[1-(2-aminobenzoyl)-4,4-dimethylcyclohexyl]carbamate

C20H30N2O3 — CID 10641332

IUPACtert-butyl N-[1-(2-aminobenzoyl)-4,4-dimethylcyclohexyl]carbamate
SMILESCC1(C)CCC(NC(=O)OC(C)(C)C)(C(=O)c2ccccc2N)CC1
InChIInChI=1S/C20H30N2O3/c1-18(2,3)25-17(24)22-20(12-10-19(4,5)11-13-20)16(23)14-8-6-7-9-15(14)21/h6-9H,10-13,21H2,1-5H3,(H,22,24)
InChIKeyYUDLNBSSYIIAIE-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.32
Rot. Bonds3

About tert-butyl N-[1-(2-aminobenzoyl)-4,4-dimethylcyclohexyl]carbamate

tert-butyl N-[1-(2-aminobenzoyl)-4,4-dimethylcyclohexyl]carbamate (PubChem CID 10641332) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is tert-butyl N-[1-(2-aminobenzoyl)-4,4-dimethylcyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-aminobenzoyl)-4,4-dimethylcyclohexyl]carbamate
PubChem CID10641332
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Nametert-butyl N-[1-(2-aminobenzoyl)-4,4-dimethylcyclohexyl]carbamate
SMILESCC1(C)CCC(NC(=O)OC(C)(C)C)(C(=O)c2ccccc2N)CC1
InChIInChI=1S/C20H30N2O3/c1-18(2,3)25-17(24)22-20(12-10-19(4,5)11-13-20)16(23)14-8-6-7-9-15(14)21/h6-9H,10-13,21H2,1-5H3,(H,22,24)
InChIKeyYUDLNBSSYIIAIE-UHFFFAOYSA-N
XLogP4.32
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.32
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 N-[1-(2-aminophenyl)-1-oxopropan-2-yl]carbamate
CID 73172540
tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]cyclopropyl]carbamate
CID 170744351
tert-butyl N-[(1S)-1-methyl-2-phenylmethoxycyclobutyl]carbamate
CID 70826140
tert-butyl N-(1-carbamothioylcyclopropyl)carbamate
CID 58431174
tert-butyl 2-(2-aminobenzoyl)-4,4-dimethylpiperidine-1-carboxylate
CID 10640342
tert-butyl N-[1-(1-hydroxyethenyl)cyclopropyl]carbamate
CID 70266871
tert-butyl N-[1-[(4-chloroanilino)carbamoyl]cyclopropyl]carbamate
CID 170945244
chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate
CID 165438952
trans-benzyl (1S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 15431586
tert-butyl N-[5-[(2-aminophenyl)carbamoyl]-1-bicyclo[3.1.1]heptanyl]carbamate
CID 68555328
(2-aminophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 62937023
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-aminobenzoyl)-4,4-dimethylcyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-aminobenzoyl)-4,4-dimethylcyclohexyl]carbamate (CID 10641332) is tert-butyl N-[1-(2-aminobenzoyl)-4,4-dimethylcyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-aminobenzoyl)-4,4-dimethylcyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-aminobenzoyl)-4,4-dimethylcyclohexyl]carbamate is CC1(C)CCC(NC(=O)OC(C)(C)C)(C(=O)c2ccccc2N)CC1.
What is the InChIKey of tert-butyl N-[1-(2-aminobenzoyl)-4,4-dimethylcyclohexyl]carbamate?
The InChIKey is YUDLNBSSYIIAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-18(2,3)25-17(24)22-20(12-10-19(4,5)11-13-20)16(23)14-8-6-7-9-15(14)21/h6-9H,10-13,21H2,1-5H3,(H,22,24).
What are the key properties of tert-butyl N-[1-(2-aminobenzoyl)-4,4-dimethylcyclohexyl]carbamate?
tert-butyl N-[1-(2-aminobenzoyl)-4,4-dimethylcyclohexyl]carbamate has a molecular weight of 346.47 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-aminobenzoyl)-4,4-dimethylcyclohexyl]carbamate is sourced from PubChem (CID 10641332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).