[(3S,5R)-4,5-diacetyloxy-1-benzyl-2,6-bis(prop-2-enyl)piperidin-3-yl] acetate

C24H31NO6 — CID 42611729

IUPAC[(3S,5R)-4,5-diacetyloxy-1-benzyl-2,6-bis(prop-2-enyl)piperidin-3-yl] acetate
SMILESC=CCC1[C@H](OC(C)=O)C(OC(C)=O)[C@H](OC(C)=O)C(CC=C)N1Cc1ccccc1
InChIInChI=1S/C24H31NO6/c1-6-11-20-22(29-16(3)26)24(31-18(5)28)23(30-17(4)27)21(12-7-2)25(20)15-19-13-9-8-10-14-19/h6-10,13-14,20-24H,1-2,11-12,15H2,3-5H3/t20?,21?,22-,23+,24?
InChIKeyHHTIXMFREDQXQU-BSZVUXMWSA-N
MW429.51 g/mol
LogP3.19
Rot. Bonds9

About [(3S,5R)-4,5-diacetyloxy-1-benzyl-2,6-bis(prop-2-enyl)piperidin-3-yl] acetate

[(3S,5R)-4,5-diacetyloxy-1-benzyl-2,6-bis(prop-2-enyl)piperidin-3-yl] acetate (PubChem CID 42611729) has the molecular formula C24H31NO6 and a molecular weight of 429.51 g/mol. Its IUPAC name is [(3S,5R)-4,5-diacetyloxy-1-benzyl-2,6-bis(prop-2-enyl)piperidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5R)-4,5-diacetyloxy-1-benzyl-2,6-bis(prop-2-enyl)piperidin-3-yl] acetate
PubChem CID42611729
Molecular FormulaC24H31NO6
Molecular Weight429.51 g/mol
Exact Mass429.22
IUPAC Name[(3S,5R)-4,5-diacetyloxy-1-benzyl-2,6-bis(prop-2-enyl)piperidin-3-yl] acetate
SMILESC=CCC1[C@H](OC(C)=O)C(OC(C)=O)[C@H](OC(C)=O)C(CC=C)N1Cc1ccccc1
InChIInChI=1S/C24H31NO6/c1-6-11-20-22(29-16(3)26)24(31-18(5)28)23(30-17(4)27)21(12-7-2)25(20)15-19-13-9-8-10-14-19/h6-10,13-14,20-24H,1-2,11-12,15H2,3-5H3/t20?,21?,22-,23+,24?
InChIKeyHHTIXMFREDQXQU-BSZVUXMWSA-N
XLogP3.19
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,5R)-4,5-diacetyloxy-1-benzyl-2,6-bis(prop-2-enyl)piperidin-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 1-benzylpiperidine-2-carboxylate
CID 2838690
Butopiprine
CID 71735
3,4-Piperidinediol, 1,3-dimethyl-6-(2-fluorophenyl)-, diacetate (ester), hydrochloride, (3-alpha,4-beta,6-beta)-
CID 3051064
3,4-Piperidinediol, 3-methyl-6-phenyl-1-(phenylmethyl)-, diacetate (ester), hydrochloride, (3-alpha,4-beta,6-beta)-
CID 3051066
3,4-Piperidinediol, 3-methyl-6-phenyl-1-(phenylmethyl)-, diacetate (ester), hydrochloride(3-alpha,4-alpha,6-alpha)-
CID 3051068
3,4-Piperidinediol, 1,3-dimethyl-6-phenyl-, diacetate (ester), hydrochloride, (3-alpha,4-beta,6-alpha)-
CID 3051070
3,4-Piperidinediol, 3-methyl-6-phenyl-1-(phenylmethyl)-, diacetate (ester), hydrochloride, (3-alpha,4-beta,6-alpha)-
CID 3051072
3,4-Piperidinediol, 1,3-dimethyl-6-phenyl-, diacetate (ester), hydrochloride, (3-alpha,4-beta,6-beta)-
CID 3051076
3,4-Piperidinediol, 1,3-dimethyl-6-(4-methoxyphenyl)-, diacetate (ester), hydrochloride, (3-alpha,4-beta,6-beta)-
CID 3051078
3,4-Piperidinediol, 6-(2-chlorophenyl)-1,3-dimethyl-, diacetate (ester), hydrochloride, (3-alpha,4-beta,6-beta)-
CID 3051080
Ethyl (2S)-4-oxo-1-((1R)-1-phenylethyl)-2-piperidinecarboxylate
CID 11471356
1-Benzylpiperidin-4-yl acetate
CID 11959668

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-4,5-diacetyloxy-1-benzyl-2,6-bis(prop-2-enyl)piperidin-3-yl] acetate?
The IUPAC name of [(3S,5R)-4,5-diacetyloxy-1-benzyl-2,6-bis(prop-2-enyl)piperidin-3-yl] acetate (CID 42611729) is [(3S,5R)-4,5-diacetyloxy-1-benzyl-2,6-bis(prop-2-enyl)piperidin-3-yl] acetate.
What is the SMILES notation for [(3S,5R)-4,5-diacetyloxy-1-benzyl-2,6-bis(prop-2-enyl)piperidin-3-yl] acetate?
The canonical SMILES for [(3S,5R)-4,5-diacetyloxy-1-benzyl-2,6-bis(prop-2-enyl)piperidin-3-yl] acetate is C=CCC1[C@H](OC(C)=O)C(OC(C)=O)[C@H](OC(C)=O)C(CC=C)N1Cc1ccccc1.
What is the InChIKey of [(3S,5R)-4,5-diacetyloxy-1-benzyl-2,6-bis(prop-2-enyl)piperidin-3-yl] acetate?
The InChIKey is HHTIXMFREDQXQU-BSZVUXMWSA-N. The full InChI is InChI=1S/C24H31NO6/c1-6-11-20-22(29-16(3)26)24(31-18(5)28)23(30-17(4)27)21(12-7-2)25(20)15-19-13-9-8-10-14-19/h6-10,13-14,20-24H,1-2,11-12,15H2,3-5H3/t20?,21?,22-,23+,24?.
What are the key properties of [(3S,5R)-4,5-diacetyloxy-1-benzyl-2,6-bis(prop-2-enyl)piperidin-3-yl] acetate?
[(3S,5R)-4,5-diacetyloxy-1-benzyl-2,6-bis(prop-2-enyl)piperidin-3-yl] acetate has a molecular weight of 429.51 g/mol, XLogP of 3.19, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-4,5-diacetyloxy-1-benzyl-2,6-bis(prop-2-enyl)piperidin-3-yl] acetate is sourced from PubChem (CID 42611729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).