[(3R,4R,5S)-1-(3-amino-4-pyridinyl)-5-methyl-4-(triazol-1-yl)piperidin-3-yl]carbamic acid

C14H19N7O2 — CID 90279620

IUPAC[(3R,4R,5S)-1-(3-amino-4-pyridinyl)-5-methyl-4-(triazol-1-yl)piperidin-3-yl]carbamic acid
SMILESC[C@H]1CN(c2ccncc2N)C[C@@H](NC(=O)O)[C@@H]1n1ccnn1
InChIInChI=1S/C14H19N7O2/c1-9-7-20(12-2-3-16-6-10(12)15)8-11(18-14(22)23)13(9)21-5-4-17-19-21/h2-6,9,11,13,18H,7-8,15H2,1H3,(H,22,23)/t9-,11+,13+/m0/s1
InChIKeyWPGMJCMQQCAHEI-UFGOTCBOSA-N
MW317.35 g/mol
LogP0.59
Rot. Bonds3

About [(3R,4R,5S)-1-(3-amino-4-pyridinyl)-5-methyl-4-(triazol-1-yl)piperidin-3-yl]carbamic acid

[(3R,4R,5S)-1-(3-amino-4-pyridinyl)-5-methyl-4-(triazol-1-yl)piperidin-3-yl]carbamic acid (PubChem CID 90279620) has the molecular formula C14H19N7O2 and a molecular weight of 317.35 g/mol. Its IUPAC name is [(3R,4R,5S)-1-(3-amino-4-pyridinyl)-5-methyl-4-(triazol-1-yl)piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R,4R,5S)-1-(3-amino-4-pyridinyl)-5-methyl-4-(triazol-1-yl)piperidin-3-yl]carbamic acid
PubChem CID90279620
Molecular FormulaC14H19N7O2
Molecular Weight317.35 g/mol
Exact Mass317.16
IUPAC Name[(3R,4R,5S)-1-(3-amino-4-pyridinyl)-5-methyl-4-(triazol-1-yl)piperidin-3-yl]carbamic acid
SMILESC[C@H]1CN(c2ccncc2N)C[C@@H](NC(=O)O)[C@@H]1n1ccnn1
InChIInChI=1S/C14H19N7O2/c1-9-7-20(12-2-3-16-6-10(12)15)8-11(18-14(22)23)13(9)21-5-4-17-19-21/h2-6,9,11,13,18H,7-8,15H2,1H3,(H,22,23)/t9-,11+,13+/m0/s1
InChIKeyWPGMJCMQQCAHEI-UFGOTCBOSA-N
XLogP0.59
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S)-1-(3-amino-4-pyridinyl)-5-methyl-4-(triazol-1-yl)piperidin-3-yl]carbamic acid?
The IUPAC name of [(3R,4R,5S)-1-(3-amino-4-pyridinyl)-5-methyl-4-(triazol-1-yl)piperidin-3-yl]carbamic acid (CID 90279620) is [(3R,4R,5S)-1-(3-amino-4-pyridinyl)-5-methyl-4-(triazol-1-yl)piperidin-3-yl]carbamic acid.
What is the SMILES notation for [(3R,4R,5S)-1-(3-amino-4-pyridinyl)-5-methyl-4-(triazol-1-yl)piperidin-3-yl]carbamic acid?
The canonical SMILES for [(3R,4R,5S)-1-(3-amino-4-pyridinyl)-5-methyl-4-(triazol-1-yl)piperidin-3-yl]carbamic acid is C[C@H]1CN(c2ccncc2N)C[C@@H](NC(=O)O)[C@@H]1n1ccnn1.
What is the InChIKey of [(3R,4R,5S)-1-(3-amino-4-pyridinyl)-5-methyl-4-(triazol-1-yl)piperidin-3-yl]carbamic acid?
The InChIKey is WPGMJCMQQCAHEI-UFGOTCBOSA-N. The full InChI is InChI=1S/C14H19N7O2/c1-9-7-20(12-2-3-16-6-10(12)15)8-11(18-14(22)23)13(9)21-5-4-17-19-21/h2-6,9,11,13,18H,7-8,15H2,1H3,(H,22,23)/t9-,11+,13+/m0/s1.
What are the key properties of [(3R,4R,5S)-1-(3-amino-4-pyridinyl)-5-methyl-4-(triazol-1-yl)piperidin-3-yl]carbamic acid?
[(3R,4R,5S)-1-(3-amino-4-pyridinyl)-5-methyl-4-(triazol-1-yl)piperidin-3-yl]carbamic acid has a molecular weight of 317.35 g/mol, XLogP of 0.59, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S)-1-(3-amino-4-pyridinyl)-5-methyl-4-(triazol-1-yl)piperidin-3-yl]carbamic acid is sourced from PubChem (CID 90279620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).