[3-[1-[3-(2,3-dihydroxypropanoylamino)benzoyl]piperidin-4-yl]phenyl]methylcarbamic acid

C23H27N3O6 — CID 67116102

IUPAC[3-[1-[3-(2,3-dihydroxypropanoylamino)benzoyl]piperidin-4-yl]phenyl]methylcarbamic acid
SMILESO=C(O)NCc1cccc(C2CCN(C(=O)c3cccc(NC(=O)C(O)CO)c3)CC2)c1
InChIInChI=1S/C23H27N3O6/c27-14-20(28)21(29)25-19-6-2-5-18(12-19)22(30)26-9-7-16(8-10-26)17-4-1-3-15(11-17)13-24-23(31)32/h1-6,11-12,16,20,24,27-28H,7-10,13-14H2,(H,25,29)(H,31,32)
InChIKeyUZSOKKCGHHXLHA-UHFFFAOYSA-N
MW441.48 g/mol
LogP1.77
Rot. Bonds7

About [3-[1-[3-(2,3-dihydroxypropanoylamino)benzoyl]piperidin-4-yl]phenyl]methylcarbamic acid

[3-[1-[3-(2,3-dihydroxypropanoylamino)benzoyl]piperidin-4-yl]phenyl]methylcarbamic acid (PubChem CID 67116102) has the molecular formula C23H27N3O6 and a molecular weight of 441.48 g/mol. Its IUPAC name is [3-[1-[3-(2,3-dihydroxypropanoylamino)benzoyl]piperidin-4-yl]phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[3-[1-[3-(2,3-dihydroxypropanoylamino)benzoyl]piperidin-4-yl]phenyl]methylcarbamic acid
PubChem CID67116102
Molecular FormulaC23H27N3O6
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Name[3-[1-[3-(2,3-dihydroxypropanoylamino)benzoyl]piperidin-4-yl]phenyl]methylcarbamic acid
SMILESO=C(O)NCc1cccc(C2CCN(C(=O)c3cccc(NC(=O)C(O)CO)c3)CC2)c1
InChIInChI=1S/C23H27N3O6/c27-14-20(28)21(29)25-19-6-2-5-18(12-19)22(30)26-9-7-16(8-10-26)17-4-1-3-15(11-17)13-24-23(31)32/h1-6,11-12,16,20,24,27-28H,7-10,13-14H2,(H,25,29)(H,31,32)
InChIKeyUZSOKKCGHHXLHA-UHFFFAOYSA-N
XLogP1.77
TPSA139.20 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 51.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-[1-(3-aminobenzoyl)piperidin-4-yl]phenyl]methyl]carbamate
CID 86725196
2-cyclobutylidene-N-[3-[4-[3-(methylaminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide
CID 163833537
benzyl N-[[3-[1-(3-aminobenzoyl)piperidin-4-yl]phenyl]methyl]carbamate;benzyl N-[[3-[1-[3-[(2-cyclobutylideneacetyl)amino]benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;2-cyclobutylideneacetic acid
CID 159661066
1-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-3-(2-oxocyclobutyl)urea
CID 67115231
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-benzylphenyl)methanone
CID 139986726
(3-ethylphenyl)-(4-phenylpiperidin-1-yl)methanone
CID 90124178
3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]-N-benzylbenzamide
CID 54844455
benzyl N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]phenyl]carbamate
CID 24988181
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 23587339
N-[3-(4-phenylpiperidine-1-carbonyl)phenyl]ethanesulfonamide
CID 24672674
(1R,2R,4S,5S,6R)-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-5,6-dihydroxybicyclo[2.2.2]octane-2-carboxamide
CID 67115205
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(pyridin-2-ylmethylamino)phenyl]methanone
CID 22266022

Frequently Asked Questions

What is the IUPAC name of [3-[1-[3-(2,3-dihydroxypropanoylamino)benzoyl]piperidin-4-yl]phenyl]methylcarbamic acid?
The IUPAC name of [3-[1-[3-(2,3-dihydroxypropanoylamino)benzoyl]piperidin-4-yl]phenyl]methylcarbamic acid (CID 67116102) is [3-[1-[3-(2,3-dihydroxypropanoylamino)benzoyl]piperidin-4-yl]phenyl]methylcarbamic acid.
What is the SMILES notation for [3-[1-[3-(2,3-dihydroxypropanoylamino)benzoyl]piperidin-4-yl]phenyl]methylcarbamic acid?
The canonical SMILES for [3-[1-[3-(2,3-dihydroxypropanoylamino)benzoyl]piperidin-4-yl]phenyl]methylcarbamic acid is O=C(O)NCc1cccc(C2CCN(C(=O)c3cccc(NC(=O)C(O)CO)c3)CC2)c1.
What is the InChIKey of [3-[1-[3-(2,3-dihydroxypropanoylamino)benzoyl]piperidin-4-yl]phenyl]methylcarbamic acid?
The InChIKey is UZSOKKCGHHXLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6/c27-14-20(28)21(29)25-19-6-2-5-18(12-19)22(30)26-9-7-16(8-10-26)17-4-1-3-15(11-17)13-24-23(31)32/h1-6,11-12,16,20,24,27-28H,7-10,13-14H2,(H,25,29)(H,31,32).
What are the key properties of [3-[1-[3-(2,3-dihydroxypropanoylamino)benzoyl]piperidin-4-yl]phenyl]methylcarbamic acid?
[3-[1-[3-(2,3-dihydroxypropanoylamino)benzoyl]piperidin-4-yl]phenyl]methylcarbamic acid has a molecular weight of 441.48 g/mol, XLogP of 1.77, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[3-(2,3-dihydroxypropanoylamino)benzoyl]piperidin-4-yl]phenyl]methylcarbamic acid is sourced from PubChem (CID 67116102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).