2-acetyl-4-[3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-4-oxobutanoic acid

C20H26N2O7 — CID 151817990

IUPAC2-acetyl-4-[3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-4-oxobutanoic acid
SMILESCOC1CN(C(=O)CC(C(C)=O)C(=O)O)CCC1NC(=O)OCc1ccccc1
InChIInChI=1S/C20H26N2O7/c1-13(23)15(19(25)26)10-18(24)22-9-8-16(17(11-22)28-2)21-20(27)29-12-14-6-4-3-5-7-14/h3-7,15-17H,8-12H2,1-2H3,(H,21,27)(H,25,26)
InChIKeySCAHLNRKBFGRLI-UHFFFAOYSA-N
MW406.44 g/mol
LogP1.21
Rot. Bonds8

About 2-acetyl-4-[3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-4-oxobutanoic acid

2-acetyl-4-[3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-4-oxobutanoic acid (PubChem CID 151817990) has the molecular formula C20H26N2O7 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-acetyl-4-[3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-acetyl-4-[3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-4-oxobutanoic acid
PubChem CID151817990
Molecular FormulaC20H26N2O7
Molecular Weight406.44 g/mol
Exact Mass406.17
IUPAC Name2-acetyl-4-[3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-4-oxobutanoic acid
SMILESCOC1CN(C(=O)CC(C(C)=O)C(=O)O)CCC1NC(=O)OCc1ccccc1
InChIInChI=1S/C20H26N2O7/c1-13(23)15(19(25)26)10-18(24)22-9-8-16(17(11-22)28-2)21-20(27)29-12-14-6-4-3-5-7-14/h3-7,15-17H,8-12H2,1-2H3,(H,21,27)(H,25,26)
InChIKeySCAHLNRKBFGRLI-UHFFFAOYSA-N
XLogP1.21
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(1-carbamoyl-3-methoxypiperidin-4-yl)carbamate
CID 140558127
ethyl (3S,4R)-3-(cyclopropylmethoxy)-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 58066140
methyl 6-[(3S,4R)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-5-methylhexanoate
CID 157040623
tert-butyl 3-methoxy-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 70982900
(3S,4R)-4-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylic acid
CID 91439797
(3S,4S)-4-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylic acid
CID 145450382
methyl 4-[(3R,4S)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]pyridine-2-carboxylate
CID 86648699
methyl 4-[(3R,4S)-3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-6-methylpyridine-2-carboxylate
CID 86648714
benzyl (3R,4R)-4-hydroxy-3-methoxypiperidine-1-carboxylate
CID 90178387
(3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid
CID 91321164
(3S,4R)-1-methyl-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
CID 66775278
benzyl 4-amino-3-methoxypiperidine-1-carboxylate
CID 77271966

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-[3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 2-acetyl-4-[3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-4-oxobutanoic acid (CID 151817990) is 2-acetyl-4-[3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 2-acetyl-4-[3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 2-acetyl-4-[3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-4-oxobutanoic acid is COC1CN(C(=O)CC(C(C)=O)C(=O)O)CCC1NC(=O)OCc1ccccc1.
What is the InChIKey of 2-acetyl-4-[3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-4-oxobutanoic acid?
The InChIKey is SCAHLNRKBFGRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O7/c1-13(23)15(19(25)26)10-18(24)22-9-8-16(17(11-22)28-2)21-20(27)29-12-14-6-4-3-5-7-14/h3-7,15-17H,8-12H2,1-2H3,(H,21,27)(H,25,26).
What are the key properties of 2-acetyl-4-[3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-4-oxobutanoic acid?
2-acetyl-4-[3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-4-oxobutanoic acid has a molecular weight of 406.44 g/mol, XLogP of 1.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-[3-methoxy-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 151817990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).