(3S,5S)-5-[(6-methyl-3-pyridinyl)carbamoyl]-1-(oxan-4-yl)piperidine-3-carboxylic acid

C18H25N3O4 — CID 56889596

IUPAC(3S,5S)-5-[(6-methyl-3-pyridinyl)carbamoyl]-1-(oxan-4-yl)piperidine-3-carboxylic acid
SMILESCc1ccc(NC(=O)[C@H]2C[C@H](C(=O)O)CN(C3CCOCC3)C2)cn1
InChIInChI=1S/C18H25N3O4/c1-12-2-3-15(9-19-12)20-17(22)13-8-14(18(23)24)11-21(10-13)16-4-6-25-7-5-16/h2-3,9,13-14,16H,4-8,10-11H2,1H3,(H,20,22)(H,23,24)/t13-,14-/m0/s1
InChIKeyOMPLJPLYRWUUPA-KBPBESRZSA-N
MW347.42 g/mol
LogP1.53
Rot. Bonds4

About (3S,5S)-5-[(6-methyl-3-pyridinyl)carbamoyl]-1-(oxan-4-yl)piperidine-3-carboxylic acid

(3S,5S)-5-[(6-methyl-3-pyridinyl)carbamoyl]-1-(oxan-4-yl)piperidine-3-carboxylic acid (PubChem CID 56889596) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is (3S,5S)-5-[(6-methyl-3-pyridinyl)carbamoyl]-1-(oxan-4-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5S)-5-[(6-methyl-3-pyridinyl)carbamoyl]-1-(oxan-4-yl)piperidine-3-carboxylic acid
PubChem CID56889596
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name(3S,5S)-5-[(6-methyl-3-pyridinyl)carbamoyl]-1-(oxan-4-yl)piperidine-3-carboxylic acid
SMILESCc1ccc(NC(=O)[C@H]2C[C@H](C(=O)O)CN(C3CCOCC3)C2)cn1
InChIInChI=1S/C18H25N3O4/c1-12-2-3-15(9-19-12)20-17(22)13-8-14(18(23)24)11-21(10-13)16-4-6-25-7-5-16/h2-3,9,13-14,16H,4-8,10-11H2,1H3,(H,20,22)(H,23,24)/t13-,14-/m0/s1
InChIKeyOMPLJPLYRWUUPA-KBPBESRZSA-N
XLogP1.53
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,5S)-1-(2-methylpropyl)-5-[(6-methyl-3-pyridinyl)carbamoyl]piperidine-3-carboxylic acid
CID 56868089
(3S,5R)-1-(1H-imidazol-5-ylmethyl)-5-[(6-methyl-3-pyridinyl)carbamoyl]piperidine-3-carboxylic acid
CID 56868443
(3S,5R)-1-(oxan-4-yl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 56897235
N-(6-piperidin-1-yl-3-pyridinyl)oxane-4-carboxamide
CID 30179936
N-[6-(3-methylpiperidin-1-yl)-3-pyridinyl]oxane-4-carboxamide
CID 113015664
N-(6-amino-3-pyridinyl)oxane-4-carboxamide;hydrochloride
CID 119514919
N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxane-4-carboxamide
CID 122299154
N-[2-(3,5-dimethylpyrazol-1-yl)pyrimidin-5-yl]oxane-4-carboxamide
CID 122300497
N-[6-(2,6-dimethylanilino)-3-pyridinyl]oxane-4-carboxamide
CID 113017207
N-[6-[4-(3-methylphenyl)piperazin-1-yl]-3-pyridinyl]oxane-4-carboxamide
CID 113014312
N-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-3-pyridinyl]oxane-4-carboxamide
CID 113023357
N-[4-(cyclopropanecarbonylamino)phenyl]oxane-4-carboxamide
CID 30179617

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[(6-methyl-3-pyridinyl)carbamoyl]-1-(oxan-4-yl)piperidine-3-carboxylic acid?
The IUPAC name of (3S,5S)-5-[(6-methyl-3-pyridinyl)carbamoyl]-1-(oxan-4-yl)piperidine-3-carboxylic acid (CID 56889596) is (3S,5S)-5-[(6-methyl-3-pyridinyl)carbamoyl]-1-(oxan-4-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,5S)-5-[(6-methyl-3-pyridinyl)carbamoyl]-1-(oxan-4-yl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S,5S)-5-[(6-methyl-3-pyridinyl)carbamoyl]-1-(oxan-4-yl)piperidine-3-carboxylic acid is Cc1ccc(NC(=O)[C@H]2C[C@H](C(=O)O)CN(C3CCOCC3)C2)cn1.
What is the InChIKey of (3S,5S)-5-[(6-methyl-3-pyridinyl)carbamoyl]-1-(oxan-4-yl)piperidine-3-carboxylic acid?
The InChIKey is OMPLJPLYRWUUPA-KBPBESRZSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-12-2-3-15(9-19-12)20-17(22)13-8-14(18(23)24)11-21(10-13)16-4-6-25-7-5-16/h2-3,9,13-14,16H,4-8,10-11H2,1H3,(H,20,22)(H,23,24)/t13-,14-/m0/s1.
What are the key properties of (3S,5S)-5-[(6-methyl-3-pyridinyl)carbamoyl]-1-(oxan-4-yl)piperidine-3-carboxylic acid?
(3S,5S)-5-[(6-methyl-3-pyridinyl)carbamoyl]-1-(oxan-4-yl)piperidine-3-carboxylic acid has a molecular weight of 347.42 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[(6-methyl-3-pyridinyl)carbamoyl]-1-(oxan-4-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 56889596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).