1-[[(3S)-1-[(2-methoxyphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid

C17H21N5O4 — CID 95125167

IUPAC1-[[(3S)-1-[(2-methoxyphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
SMILESCOc1ccccc1NC(=O)N1CCC[C@H](Cn2cc(C(=O)O)nn2)C1
InChIInChI=1S/C17H21N5O4/c1-26-15-7-3-2-6-13(15)18-17(25)21-8-4-5-12(9-21)10-22-11-14(16(23)24)19-20-22/h2-3,6-7,11-12H,4-5,8-10H2,1H3,(H,18,25)(H,23,24)/t12-/m0/s1
InChIKeyQVLYEPVZWOVNDS-LBPRGKRZSA-N
MW359.39 g/mol
LogP1.93
Rot. Bonds5

About 1-[[(3S)-1-[(2-methoxyphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid

1-[[(3S)-1-[(2-methoxyphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid (PubChem CID 95125167) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is 1-[[(3S)-1-[(2-methoxyphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[(3S)-1-[(2-methoxyphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
PubChem CID95125167
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Name1-[[(3S)-1-[(2-methoxyphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
SMILESCOc1ccccc1NC(=O)N1CCC[C@H](Cn2cc(C(=O)O)nn2)C1
InChIInChI=1S/C17H21N5O4/c1-26-15-7-3-2-6-13(15)18-17(25)21-8-4-5-12(9-21)10-22-11-14(16(23)24)19-20-22/h2-3,6-7,11-12H,4-5,8-10H2,1H3,(H,18,25)(H,23,24)/t12-/m0/s1
InChIKeyQVLYEPVZWOVNDS-LBPRGKRZSA-N
XLogP1.93
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[(3R)-1-[(4-methylphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95121607
1-[[1-[(4-methylphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 50952503
1-[[(3R)-1-(2,4-difluoro-3-methoxybenzoyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95124868
(3R)-3-[(4-cyclopropyltriazol-1-yl)methyl]-N-(2-fluorophenyl)piperidine-1-carboxamide
CID 31017640
(3S)-1-N-(2-methoxyphenyl)piperidine-1,3-dicarboxamide
CID 7372009
(3S)-3-[[(2-chlorobenzoyl)amino]methyl]-N-(2-methoxyphenyl)piperidine-1-carboxamide
CID 42558040
2-[3-[(3S)-1-[(2-methoxyphenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126434724
1-[[1-(3-propan-2-yloxybenzoyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 50950697
3-[(4-cyano-2-pyridinyl)oxymethyl]-N-(2-methoxyphenyl)piperidine-1-carboxamide
CID 138988354
1-[[(3R)-1-(cyclopentene-1-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95193191
N-(2-methoxyphenyl)-4-(piperidin-1-ylmethyl)piperidine-1-carboxamide
CID 126459311
3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2,4-dimethoxyphenyl)piperidine-1-carboxamide
CID 20907631

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-[(2-methoxyphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[[(3S)-1-[(2-methoxyphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid (CID 95125167) is 1-[[(3S)-1-[(2-methoxyphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[[(3S)-1-[(2-methoxyphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[[(3S)-1-[(2-methoxyphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid is COc1ccccc1NC(=O)N1CCC[C@H](Cn2cc(C(=O)O)nn2)C1.
What is the InChIKey of 1-[[(3S)-1-[(2-methoxyphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The InChIKey is QVLYEPVZWOVNDS-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21N5O4/c1-26-15-7-3-2-6-13(15)18-17(25)21-8-4-5-12(9-21)10-22-11-14(16(23)24)19-20-22/h2-3,6-7,11-12H,4-5,8-10H2,1H3,(H,18,25)(H,23,24)/t12-/m0/s1.
What are the key properties of 1-[[(3S)-1-[(2-methoxyphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid?
1-[[(3S)-1-[(2-methoxyphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid has a molecular weight of 359.39 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-[(2-methoxyphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 95125167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).