tert-butyl N-[(1R,2R)-2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]-2-methylcyclohexyl]carbamate

C22H33N3O4 — CID 99780847

IUPACtert-butyl N-[(1R,2R)-2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]-2-methylcyclohexyl]carbamate
SMILESCC(=O)N(C)c1ccc(NC(=O)[C@]2(C)CCCC[C@H]2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H33N3O4/c1-15(26)25(6)17-12-10-16(11-13-17)23-19(27)22(5)14-8-7-9-18(22)24-20(28)29-21(2,3)4/h10-13,18H,7-9,14H2,1-6H3,(H,23,27)(H,24,28)/t18-,22-/m1/s1
InChIKeyIJXRAPBVYJWIHA-XMSQKQJNSA-N
MW403.52 g/mol
LogP4.08
Rot. Bonds4

About tert-butyl N-[(1R,2R)-2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]-2-methylcyclohexyl]carbamate

tert-butyl N-[(1R,2R)-2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]-2-methylcyclohexyl]carbamate (PubChem CID 99780847) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]-2-methylcyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]-2-methylcyclohexyl]carbamate
PubChem CID99780847
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Nametert-butyl N-[(1R,2R)-2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]-2-methylcyclohexyl]carbamate
SMILESCC(=O)N(C)c1ccc(NC(=O)[C@]2(C)CCCC[C@H]2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H33N3O4/c1-15(26)25(6)17-12-10-16(11-13-17)23-19(27)22(5)14-8-7-9-18(22)24-20(28)29-21(2,3)4/h10-13,18H,7-9,14H2,1-6H3,(H,23,27)(H,24,28)/t18-,22-/m1/s1
InChIKeyIJXRAPBVYJWIHA-XMSQKQJNSA-N
XLogP4.08
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]-2-methylcyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R)-2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]-2-methylcyclohexyl]carbamate (CID 99780847) is tert-butyl N-[(1R,2R)-2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]-2-methylcyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R)-2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]-2-methylcyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R)-2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]-2-methylcyclohexyl]carbamate is CC(=O)N(C)c1ccc(NC(=O)[C@]2(C)CCCC[C@H]2NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(1R,2R)-2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]-2-methylcyclohexyl]carbamate?
The InChIKey is IJXRAPBVYJWIHA-XMSQKQJNSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-15(26)25(6)17-12-10-16(11-13-17)23-19(27)22(5)14-8-7-9-18(22)24-20(28)29-21(2,3)4/h10-13,18H,7-9,14H2,1-6H3,(H,23,27)(H,24,28)/t18-,22-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R)-2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]-2-methylcyclohexyl]carbamate?
tert-butyl N-[(1R,2R)-2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]-2-methylcyclohexyl]carbamate has a molecular weight of 403.52 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R)-2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]-2-methylcyclohexyl]carbamate is sourced from PubChem (CID 99780847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).