[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-tert-butylcyclohexane-1-carboxylate

C16H28N2O4 — CID 40620131

IUPAC[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-tert-butylcyclohexane-1-carboxylate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H28N2O4/c1-10(13(19)18-15(21)17-5)22-14(20)11-6-8-12(9-7-11)16(2,3)4/h10-12H,6-9H2,1-5H3,(H2,17,18,19,21)/t10-,11?,12?/m0/s1
InChIKeyMZCIAZMHJVXVTJ-UNXYVOJBSA-N
MW312.41 g/mol
LogP2.23
Rot. Bonds3

About [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-tert-butylcyclohexane-1-carboxylate

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-tert-butylcyclohexane-1-carboxylate (PubChem CID 40620131) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-tert-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-tert-butylcyclohexane-1-carboxylate
PubChem CID40620131
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-tert-butylcyclohexane-1-carboxylate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H28N2O4/c1-10(13(19)18-15(21)17-5)22-14(20)11-6-8-12(9-7-11)16(2,3)4/h10-12H,6-9H2,1-5H3,(H2,17,18,19,21)/t10-,11?,12?/m0/s1
InChIKeyMZCIAZMHJVXVTJ-UNXYVOJBSA-N
XLogP2.23
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-tert-butylcyclohexane-1-carboxylate
CID 40620132
[1-(carbamoylamino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 42970333
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 7863511
(4-tert-butylcyclohexanecarbonyl) 4-tert-butylcyclohexane-1-carboperoxoate
CID 101452695
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 55508380
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 29201327
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7652323
1-O-tert-butyl 4-O-[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 8924588
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 42971186
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871293
2-aminooxy-N-(methylcarbamoyl)propanamide
CID 106938638
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7798871

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-tert-butylcyclohexane-1-carboxylate?
The IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-tert-butylcyclohexane-1-carboxylate (CID 40620131) is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-tert-butylcyclohexane-1-carboxylate.
What is the SMILES notation for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-tert-butylcyclohexane-1-carboxylate?
The canonical SMILES for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-tert-butylcyclohexane-1-carboxylate is CNC(=O)NC(=O)[C@H](C)OC(=O)C1CCC(C(C)(C)C)CC1.
What is the InChIKey of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-tert-butylcyclohexane-1-carboxylate?
The InChIKey is MZCIAZMHJVXVTJ-UNXYVOJBSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-10(13(19)18-15(21)17-5)22-14(20)11-6-8-12(9-7-11)16(2,3)4/h10-12H,6-9H2,1-5H3,(H2,17,18,19,21)/t10-,11?,12?/m0/s1.
What are the key properties of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-tert-butylcyclohexane-1-carboxylate?
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-tert-butylcyclohexane-1-carboxylate has a molecular weight of 312.41 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-tert-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 40620131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).