methyl 3-[[2-(3-carbamoyl-3-hydroxypiperidin-1-yl)acetyl]amino]benzoate

C16H21N3O5 — CID 138041983

IUPACmethyl 3-[[2-(3-carbamoyl-3-hydroxypiperidin-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CN2CCCC(O)(C(N)=O)C2)c1
InChIInChI=1S/C16H21N3O5/c1-24-14(21)11-4-2-5-12(8-11)18-13(20)9-19-7-3-6-16(23,10-19)15(17)22/h2,4-5,8,23H,3,6-7,9-10H2,1H3,(H2,17,22)(H,18,20)
InChIKeyUXGKJRTYMLVPGC-UHFFFAOYSA-N
MW335.36 g/mol
LogP-0.28
Rot. Bonds5

About methyl 3-[[2-(3-carbamoyl-3-hydroxypiperidin-1-yl)acetyl]amino]benzoate

methyl 3-[[2-(3-carbamoyl-3-hydroxypiperidin-1-yl)acetyl]amino]benzoate (PubChem CID 138041983) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is methyl 3-[[2-(3-carbamoyl-3-hydroxypiperidin-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(3-carbamoyl-3-hydroxypiperidin-1-yl)acetyl]amino]benzoate
PubChem CID138041983
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Namemethyl 3-[[2-(3-carbamoyl-3-hydroxypiperidin-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CN2CCCC(O)(C(N)=O)C2)c1
InChIInChI=1S/C16H21N3O5/c1-24-14(21)11-4-2-5-12(8-11)18-13(20)9-19-7-3-6-16(23,10-19)15(17)22/h2,4-5,8,23H,3,6-7,9-10H2,1H3,(H2,17,22)(H,18,20)
InChIKeyUXGKJRTYMLVPGC-UHFFFAOYSA-N
XLogP-0.28
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 54814769
methyl 3-[[2-[(4S)-4-propylazepan-1-yl]acetyl]amino]benzoate
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methyl 3-[[2-[3-(phenoxymethyl)piperidin-1-yl]acetyl]amino]benzoate
CID 86972356
methyl 3-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzoate
CID 31321337
N-(3-carbamothioylphenyl)-2-piperidin-1-ylacetamide
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methyl 3-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]benzoate
CID 31628376
3-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzamide
CID 62839609
2-(3-hydroxy-3-methylpiperidin-1-yl)-N-phenylacetamide
CID 115873944
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146
methyl 3-(carbamoylamino)benzoate
CID 2822841
2-(3-hydroxy-3-methylpyrrolidin-1-yl)-N-(3-methoxyphenyl)acetamide
CID 103728804
3-[[2-(azocan-1-yl)acetyl]amino]-N-methylbenzamide
CID 8679990

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(3-carbamoyl-3-hydroxypiperidin-1-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(3-carbamoyl-3-hydroxypiperidin-1-yl)acetyl]amino]benzoate (CID 138041983) is methyl 3-[[2-(3-carbamoyl-3-hydroxypiperidin-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(3-carbamoyl-3-hydroxypiperidin-1-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(3-carbamoyl-3-hydroxypiperidin-1-yl)acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CN2CCCC(O)(C(N)=O)C2)c1.
What is the InChIKey of methyl 3-[[2-(3-carbamoyl-3-hydroxypiperidin-1-yl)acetyl]amino]benzoate?
The InChIKey is UXGKJRTYMLVPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-24-14(21)11-4-2-5-12(8-11)18-13(20)9-19-7-3-6-16(23,10-19)15(17)22/h2,4-5,8,23H,3,6-7,9-10H2,1H3,(H2,17,22)(H,18,20).
What are the key properties of methyl 3-[[2-(3-carbamoyl-3-hydroxypiperidin-1-yl)acetyl]amino]benzoate?
methyl 3-[[2-(3-carbamoyl-3-hydroxypiperidin-1-yl)acetyl]amino]benzoate has a molecular weight of 335.36 g/mol, XLogP of -0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(3-carbamoyl-3-hydroxypiperidin-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 138041983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).