[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate

C21H32ClNO3 — CID 2358404

IUPAC[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESC[C@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C21H32ClNO3/c1-13-4-3-5-17(14(13)2)23-18(24)11-26-19(25)20-7-15-6-16(8-20)10-21(22,9-15)12-20/h13-17H,3-12H2,1-2H3,(H,23,24)/t13-,14-,15-,16+,17+,20?,21?/m0/s1
InChIKeyLQYORCZKQPYILT-POTPBMGPSA-N
MW381.94 g/mol
LogP4.05
Rot. Bonds4

About [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate

[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate (PubChem CID 2358404) has the molecular formula C21H32ClNO3 and a molecular weight of 381.94 g/mol. Its IUPAC name is [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
PubChem CID2358404
Molecular FormulaC21H32ClNO3
Molecular Weight381.94 g/mol
Exact Mass381.21
IUPAC Name[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESC[C@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C21H32ClNO3/c1-13-4-3-5-17(14(13)2)23-18(24)11-26-19(25)20-7-15-6-16(8-20)10-21(22,9-15)12-20/h13-17H,3-12H2,1-2H3,(H,23,24)/t13-,14-,15-,16+,17+,20?,21?/m0/s1
InChIKeyLQYORCZKQPYILT-POTPBMGPSA-N
XLogP4.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.94
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate?
The IUPAC name of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate (CID 2358404) is [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate.
What is the SMILES notation for [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate?
The canonical SMILES for [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate is C[C@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2.
What is the InChIKey of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate?
The InChIKey is LQYORCZKQPYILT-POTPBMGPSA-N. The full InChI is InChI=1S/C21H32ClNO3/c1-13-4-3-5-17(14(13)2)23-18(24)11-26-19(25)20-7-15-6-16(8-20)10-21(22,9-15)12-20/h13-17H,3-12H2,1-2H3,(H,23,24)/t13-,14-,15-,16+,17+,20?,21?/m0/s1.
What are the key properties of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate?
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate has a molecular weight of 381.94 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 2358404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).