ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(3-prop-2-enoxybenzoyl)piperidine-4-carboxylate

C24H33NO5 — CID 42459916

IUPACethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(3-prop-2-enoxybenzoyl)piperidine-4-carboxylate
SMILESC=CCOc1cccc(C(=O)N2CCC(C[C@H]3CCCCO3)(C(=O)OCC)CC2)c1
InChIInChI=1S/C24H33NO5/c1-3-15-29-20-10-7-8-19(17-20)22(26)25-13-11-24(12-14-25,23(27)28-4-2)18-21-9-5-6-16-30-21/h3,7-8,10,17,21H,1,4-6,9,11-16,18H2,2H3/t21-/m1/s1
InChIKeyTZWBOOCJFCJRFG-OAQYLSRUSA-N
MW415.53 g/mol
LogP4.00
Rot. Bonds8

About ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(3-prop-2-enoxybenzoyl)piperidine-4-carboxylate

ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(3-prop-2-enoxybenzoyl)piperidine-4-carboxylate (PubChem CID 42459916) has the molecular formula C24H33NO5 and a molecular weight of 415.53 g/mol. Its IUPAC name is ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(3-prop-2-enoxybenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(3-prop-2-enoxybenzoyl)piperidine-4-carboxylate
PubChem CID42459916
Molecular FormulaC24H33NO5
Molecular Weight415.53 g/mol
Exact Mass415.24
IUPAC Nameethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(3-prop-2-enoxybenzoyl)piperidine-4-carboxylate
SMILESC=CCOc1cccc(C(=O)N2CCC(C[C@H]3CCCCO3)(C(=O)OCC)CC2)c1
InChIInChI=1S/C24H33NO5/c1-3-15-29-20-10-7-8-19(17-20)22(26)25-13-11-24(12-14-25,23(27)28-4-2)18-21-9-5-6-16-30-21/h3,7-8,10,17,21H,1,4-6,9,11-16,18H2,2H3/t21-/m1/s1
InChIKeyTZWBOOCJFCJRFG-OAQYLSRUSA-N
XLogP4.00
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 42117656
(4-methylpiperidin-1-yl)-(3-prop-2-enoxyphenyl)methanone
CID 2993266
ethyl 1-[(4-methoxyphenyl)carbamoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
CID 45200318
ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(2-phenylethyl)piperidine-4-carboxylate
CID 25447850
ethyl 1-[(2-methoxycarbonylphenyl)carbamoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
CID 45241326
ethyl 1-(1H-indol-2-ylmethyl)-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylate
CID 25299071
ethyl 1-[(5-chloro-2-methoxyphenyl)carbamoyl]-4-[[(2S)-oxan-2-yl]methyl]piperidine-4-carboxylate
CID 25293826
7-methyl-3-(3-prop-2-enoxybenzoyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 56743339
ethyl 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-4-[[(2S)-oxan-2-yl]methyl]piperidine-4-carboxylate
CID 42460174
(5R)-7-propan-2-yl-2-(3-prop-2-enoxybenzoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97148863
(3-prop-2-enoxyphenyl)-(4-propyl-1,4-diazepan-1-yl)methanone
CID 131950145
(2,6-dimethylmorpholin-4-yl)-(3-prop-2-enoxyphenyl)methanone
CID 2993576

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(3-prop-2-enoxybenzoyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(3-prop-2-enoxybenzoyl)piperidine-4-carboxylate (CID 42459916) is ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(3-prop-2-enoxybenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(3-prop-2-enoxybenzoyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(3-prop-2-enoxybenzoyl)piperidine-4-carboxylate is C=CCOc1cccc(C(=O)N2CCC(C[C@H]3CCCCO3)(C(=O)OCC)CC2)c1.
What is the InChIKey of ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(3-prop-2-enoxybenzoyl)piperidine-4-carboxylate?
The InChIKey is TZWBOOCJFCJRFG-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H33NO5/c1-3-15-29-20-10-7-8-19(17-20)22(26)25-13-11-24(12-14-25,23(27)28-4-2)18-21-9-5-6-16-30-21/h3,7-8,10,17,21H,1,4-6,9,11-16,18H2,2H3/t21-/m1/s1.
What are the key properties of ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(3-prop-2-enoxybenzoyl)piperidine-4-carboxylate?
ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(3-prop-2-enoxybenzoyl)piperidine-4-carboxylate has a molecular weight of 415.53 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(3-prop-2-enoxybenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 42459916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).