[[(3S,4R)-1-butyl-4-(3,4-dimethoxyphenyl)-6-oxopiperidine-3-carbonyl]amino] hydrogen carbonate

C19H26N2O7 — CID 174902683

IUPAC[[(3S,4R)-1-butyl-4-(3,4-dimethoxyphenyl)-6-oxopiperidine-3-carbonyl]amino] hydrogen carbonate
SMILESCCCCN1C[C@@H](C(=O)NOC(=O)O)[C@H](c2ccc(OC)c(OC)c2)CC1=O
InChIInChI=1S/C19H26N2O7/c1-4-5-8-21-11-14(18(23)20-28-19(24)25)13(10-17(21)22)12-6-7-15(26-2)16(9-12)27-3/h6-7,9,13-14H,4-5,8,10-11H2,1-3H3,(H,20,23)(H,24,25)/t13-,14+/m0/s1
InChIKeyYTKAEXVCAJLVJR-UONOGXRCSA-N
MW394.42 g/mol
LogP2.16
Rot. Bonds7

About [[(3S,4R)-1-butyl-4-(3,4-dimethoxyphenyl)-6-oxopiperidine-3-carbonyl]amino] hydrogen carbonate

[[(3S,4R)-1-butyl-4-(3,4-dimethoxyphenyl)-6-oxopiperidine-3-carbonyl]amino] hydrogen carbonate (PubChem CID 174902683) has the molecular formula C19H26N2O7 and a molecular weight of 394.42 g/mol. Its IUPAC name is [[(3S,4R)-1-butyl-4-(3,4-dimethoxyphenyl)-6-oxopiperidine-3-carbonyl]amino] hydrogen carbonate.

Molecular Properties

Compound Name[[(3S,4R)-1-butyl-4-(3,4-dimethoxyphenyl)-6-oxopiperidine-3-carbonyl]amino] hydrogen carbonate
PubChem CID174902683
Molecular FormulaC19H26N2O7
Molecular Weight394.42 g/mol
Exact Mass394.17
IUPAC Name[[(3S,4R)-1-butyl-4-(3,4-dimethoxyphenyl)-6-oxopiperidine-3-carbonyl]amino] hydrogen carbonate
SMILESCCCCN1C[C@@H](C(=O)NOC(=O)O)[C@H](c2ccc(OC)c(OC)c2)CC1=O
InChIInChI=1S/C19H26N2O7/c1-4-5-8-21-11-14(18(23)20-28-19(24)25)13(10-17(21)22)12-6-7-15(26-2)16(9-12)27-3/h6-7,9,13-14H,4-5,8,10-11H2,1-3H3,(H,20,23)(H,24,25)/t13-,14+/m0/s1
InChIKeyYTKAEXVCAJLVJR-UONOGXRCSA-N
XLogP2.16
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(3S,4R)-1-butyl-4-(3,4-dimethoxyphenyl)-6-oxopiperidine-3-carbonyl]amino] hydrogen carbonate?
The IUPAC name of [[(3S,4R)-1-butyl-4-(3,4-dimethoxyphenyl)-6-oxopiperidine-3-carbonyl]amino] hydrogen carbonate (CID 174902683) is [[(3S,4R)-1-butyl-4-(3,4-dimethoxyphenyl)-6-oxopiperidine-3-carbonyl]amino] hydrogen carbonate.
What is the SMILES notation for [[(3S,4R)-1-butyl-4-(3,4-dimethoxyphenyl)-6-oxopiperidine-3-carbonyl]amino] hydrogen carbonate?
The canonical SMILES for [[(3S,4R)-1-butyl-4-(3,4-dimethoxyphenyl)-6-oxopiperidine-3-carbonyl]amino] hydrogen carbonate is CCCCN1C[C@@H](C(=O)NOC(=O)O)[C@H](c2ccc(OC)c(OC)c2)CC1=O.
What is the InChIKey of [[(3S,4R)-1-butyl-4-(3,4-dimethoxyphenyl)-6-oxopiperidine-3-carbonyl]amino] hydrogen carbonate?
The InChIKey is YTKAEXVCAJLVJR-UONOGXRCSA-N. The full InChI is InChI=1S/C19H26N2O7/c1-4-5-8-21-11-14(18(23)20-28-19(24)25)13(10-17(21)22)12-6-7-15(26-2)16(9-12)27-3/h6-7,9,13-14H,4-5,8,10-11H2,1-3H3,(H,20,23)(H,24,25)/t13-,14+/m0/s1.
What are the key properties of [[(3S,4R)-1-butyl-4-(3,4-dimethoxyphenyl)-6-oxopiperidine-3-carbonyl]amino] hydrogen carbonate?
[[(3S,4R)-1-butyl-4-(3,4-dimethoxyphenyl)-6-oxopiperidine-3-carbonyl]amino] hydrogen carbonate has a molecular weight of 394.42 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3S,4R)-1-butyl-4-(3,4-dimethoxyphenyl)-6-oxopiperidine-3-carbonyl]amino] hydrogen carbonate is sourced from PubChem (CID 174902683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).