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

C22H32ClNO3 — CID 21014078

IUPAC[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-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)NCCC1=CCCCC1
InChIInChI=1S/C22H32ClNO3/c1-15(19(25)24-8-7-16-5-3-2-4-6-16)27-20(26)21-10-17-9-18(11-21)13-22(23,12-17)14-21/h5,15,17-18H,2-4,6-14H2,1H3,(H,24,25)/t15-,17+,18+,21?,22?/m1/s1
InChIKeyOMQPAHRNGMBXBQ-VMDFOKLLSA-N
MW393.96 g/mol
LogP4.50
Rot. Bonds6

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

[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate (PubChem CID 21014078) has the molecular formula C22H32ClNO3 and a molecular weight of 393.96 g/mol. Its IUPAC name is [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate
PubChem CID21014078
Molecular FormulaC22H32ClNO3
Molecular Weight393.96 g/mol
Exact Mass393.21
IUPAC Name[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-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)NCCC1=CCCCC1
InChIInChI=1S/C22H32ClNO3/c1-15(19(25)24-8-7-16-5-3-2-4-6-16)27-20(26)21-10-17-9-18(11-21)13-22(23,12-17)14-21/h5,15,17-18H,2-4,6-14H2,1H3,(H,24,25)/t15-,17+,18+,21?,22?/m1/s1
InChIKeyOMQPAHRNGMBXBQ-VMDFOKLLSA-N
XLogP4.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.96
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 24540011
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7448001
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477025
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7484190
2-chloro-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 3498774
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7364710
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate
CID 7351728
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7671540
(2S)-2-amino-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 22690442
1-N-[2-(cyclohexen-1-yl)ethyl]-1-N'-propan-2-ylcyclopropane-1,1-dicarboxamide
CID 108970398
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate
CID 42901596
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568062

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate?
The IUPAC name of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate (CID 21014078) is [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate.
What is the SMILES notation for [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate?
The canonical SMILES for [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-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)NCCC1=CCCCC1.
What is the InChIKey of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate?
The InChIKey is OMQPAHRNGMBXBQ-VMDFOKLLSA-N. The full InChI is InChI=1S/C22H32ClNO3/c1-15(19(25)24-8-7-16-5-3-2-4-6-16)27-20(26)21-10-17-9-18(11-21)13-22(23,12-17)14-21/h5,15,17-18H,2-4,6-14H2,1H3,(H,24,25)/t15-,17+,18+,21?,22?/m1/s1.
What are the key properties of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate?
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate has a molecular weight of 393.96 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 21014078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).