[1-(cyclohexylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate

C20H31NO3 — CID 5022944

IUPAC[1-(cyclohexylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate
SMILESCC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NC1CCCCC1
InChIInChI=1S/C20H31NO3/c1-13(18(22)21-17-5-3-2-4-6-17)24-19(23)20-10-14-7-15(11-20)9-16(8-14)12-20/h13-17H,2-12H2,1H3,(H,21,22)
InChIKeyDRHSJGGXMPZHNI-UHFFFAOYSA-N
MW333.47 g/mol
LogP3.58
Rot. Bonds4

About [1-(cyclohexylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate

[1-(cyclohexylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate (PubChem CID 5022944) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is [1-(cyclohexylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[1-(cyclohexylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate
PubChem CID5022944
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name[1-(cyclohexylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate
SMILESCC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NC1CCCCC1
InChIInChI=1S/C20H31NO3/c1-13(18(22)21-17-5-3-2-4-6-17)24-19(23)20-10-14-7-15(11-20)9-16(8-14)12-20/h13-17H,2-12H2,1H3,(H,21,22)
InChIKeyDRHSJGGXMPZHNI-UHFFFAOYSA-N
XLogP3.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 8947332
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
CID 22489781
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 23314777
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 21014081
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 8947528
[1-(cyclohexylamino)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 55319079
[2-(cyclooctylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 23761708
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7873763
[(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] adamantane-1-carboxylate
CID 25376912
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7514363
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7514446
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] adamantane-1-carboxylate
CID 7514502

Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate?
The IUPAC name of [1-(cyclohexylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate (CID 5022944) is [1-(cyclohexylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate.
What is the SMILES notation for [1-(cyclohexylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate?
The canonical SMILES for [1-(cyclohexylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate is CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NC1CCCCC1.
What is the InChIKey of [1-(cyclohexylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate?
The InChIKey is DRHSJGGXMPZHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-13(18(22)21-17-5-3-2-4-6-17)24-19(23)20-10-14-7-15(11-20)9-16(8-14)12-20/h13-17H,2-12H2,1H3,(H,21,22).
What are the key properties of [1-(cyclohexylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate?
[1-(cyclohexylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate has a molecular weight of 333.47 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate is sourced from PubChem (CID 5022944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).