ethyl 1-[(1R,2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]piperidine-4-carboxylate

C18H31NO3 — CID 18714358

IUPACethyl 1-[(1R,2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]piperidine-4-carboxylate
SMILESC=C(C)[C@H]1CC[C@@](C)(O)[C@H](N2CCC(C(=O)OCC)CC2)C1
InChIInChI=1S/C18H31NO3/c1-5-22-17(20)14-7-10-19(11-8-14)16-12-15(13(2)3)6-9-18(16,4)21/h14-16,21H,2,5-12H2,1,3-4H3/t15-,16+,18+/m0/s1
InChIKeyOIWCNGYTLVKJNH-LZLYRXPVSA-N
MW309.45 g/mol
LogP2.76
Rot. Bonds4

About ethyl 1-[(1R,2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]piperidine-4-carboxylate

ethyl 1-[(1R,2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]piperidine-4-carboxylate (PubChem CID 18714358) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is ethyl 1-[(1R,2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(1R,2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]piperidine-4-carboxylate
PubChem CID18714358
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Nameethyl 1-[(1R,2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]piperidine-4-carboxylate
SMILESC=C(C)[C@H]1CC[C@@](C)(O)[C@H](N2CCC(C(=O)OCC)CC2)C1
InChIInChI=1S/C18H31NO3/c1-5-22-17(20)14-7-10-19(11-8-14)16-12-15(13(2)3)6-9-18(16,4)21/h14-16,21H,2,5-12H2,1,3-4H3/t15-,16+,18+/m0/s1
InChIKeyOIWCNGYTLVKJNH-LZLYRXPVSA-N
XLogP2.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1R,2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(1R,2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]piperidine-4-carboxylate (CID 18714358) is ethyl 1-[(1R,2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(1R,2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(1R,2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]piperidine-4-carboxylate is C=C(C)[C@H]1CC[C@@](C)(O)[C@H](N2CCC(C(=O)OCC)CC2)C1.
What is the InChIKey of ethyl 1-[(1R,2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]piperidine-4-carboxylate?
The InChIKey is OIWCNGYTLVKJNH-LZLYRXPVSA-N. The full InChI is InChI=1S/C18H31NO3/c1-5-22-17(20)14-7-10-19(11-8-14)16-12-15(13(2)3)6-9-18(16,4)21/h14-16,21H,2,5-12H2,1,3-4H3/t15-,16+,18+/m0/s1.
What are the key properties of ethyl 1-[(1R,2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]piperidine-4-carboxylate?
ethyl 1-[(1R,2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]piperidine-4-carboxylate has a molecular weight of 309.45 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(1R,2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]piperidine-4-carboxylate is sourced from PubChem (CID 18714358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).