[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate

C21H31ClN2O4 — CID 23314777

IUPAC[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate
SMILESC[C@@H](OC(=O)C12C[C@@H]3C[C@H](CC(Cl)(C3)C1)C2)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C21H31ClN2O4/c1-13(17(25)24-19(27)23-16-5-3-2-4-6-16)28-18(26)20-8-14-7-15(9-20)11-21(22,10-14)12-20/h13-16H,2-12H2,1H3,(H2,23,24,25,27)/t13-,14+,15+,20?,21?/m1/s1
InChIKeyNLFNUQIHIRSCPA-VLKDCALQSA-N
MW410.94 g/mol
LogP3.65
Rot. Bonds4

About [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate

[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate (PubChem CID 23314777) has the molecular formula C21H31ClN2O4 and a molecular weight of 410.94 g/mol. Its IUPAC name is [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate
PubChem CID23314777
Molecular FormulaC21H31ClN2O4
Molecular Weight410.94 g/mol
Exact Mass410.20
IUPAC Name[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate
SMILESC[C@@H](OC(=O)C12C[C@@H]3C[C@H](CC(Cl)(C3)C1)C2)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C21H31ClN2O4/c1-13(17(25)24-19(27)23-16-5-3-2-4-6-16)28-18(26)20-8-14-7-15(9-20)11-21(22,10-14)12-20/h13-16H,2-12H2,1H3,(H2,23,24,25,27)/t13-,14+,15+,20?,21?/m1/s1
InChIKeyNLFNUQIHIRSCPA-VLKDCALQSA-N
XLogP3.65
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.94
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate with MolForge

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Related Compounds

[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
CID 22489781
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 8947528
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 21014081
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 8947332
[1-(cyclohexylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 5022944
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7447942
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
CID 98363349
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7448001
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 7863511
cis-[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 11921069
[1-(cyclohexylamino)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 55319079
2-chloro-N-(cyclohexylcarbamoyl)propanamide
CID 3827198

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate?
The IUPAC name of [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate (CID 23314777) is [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate.
What is the SMILES notation for [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate?
The canonical SMILES for [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate is C[C@@H](OC(=O)C12C[C@@H]3C[C@H](CC(Cl)(C3)C1)C2)C(=O)NC(=O)NC1CCCCC1.
What is the InChIKey of [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate?
The InChIKey is NLFNUQIHIRSCPA-VLKDCALQSA-N. The full InChI is InChI=1S/C21H31ClN2O4/c1-13(17(25)24-19(27)23-16-5-3-2-4-6-16)28-18(26)20-8-14-7-15(9-20)11-21(22,10-14)12-20/h13-16H,2-12H2,1H3,(H2,23,24,25,27)/t13-,14+,15+,20?,21?/m1/s1.
What are the key properties of [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate?
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate has a molecular weight of 410.94 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 23314777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).