[(1S)-2-(2-cyanopiperidin-1-yl)-1-[(5S,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]carbamic acid

C19H27N3O4 — CID 174233259

IUPAC[(1S)-2-(2-cyanopiperidin-1-yl)-1-[(5S,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]carbamic acid
SMILESN#CC1CCCCN1C(=O)[C@@H](NC(=O)O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C19H27N3O4/c20-10-14-3-1-2-4-22(14)16(23)15(21-17(24)25)18-6-12-5-13(7-18)9-19(26,8-12)11-18/h12-15,21,26H,1-9,11H2,(H,24,25)/t12-,13+,14?,15-,18?,19?/m1/s1
InChIKeyDMVAZDGZZSNAAQ-YEXBNGKLSA-N
MW361.44 g/mol
LogP1.86
Rot. Bonds3

About [(1S)-2-(2-cyanopiperidin-1-yl)-1-[(5S,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]carbamic acid

[(1S)-2-(2-cyanopiperidin-1-yl)-1-[(5S,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]carbamic acid (PubChem CID 174233259) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is [(1S)-2-(2-cyanopiperidin-1-yl)-1-[(5S,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-2-(2-cyanopiperidin-1-yl)-1-[(5S,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]carbamic acid
PubChem CID174233259
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name[(1S)-2-(2-cyanopiperidin-1-yl)-1-[(5S,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]carbamic acid
SMILESN#CC1CCCCN1C(=O)[C@@H](NC(=O)O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C19H27N3O4/c20-10-14-3-1-2-4-22(14)16(23)15(21-17(24)25)18-6-12-5-13(7-18)9-19(26,8-12)11-18/h12-15,21,26H,1-9,11H2,(H,24,25)/t12-,13+,14?,15-,18?,19?/m1/s1
InChIKeyDMVAZDGZZSNAAQ-YEXBNGKLSA-N
XLogP1.86
TPSA113.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(2-cyanopiperidin-1-yl)-1-[(5S,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]carbamic acid?
The IUPAC name of [(1S)-2-(2-cyanopiperidin-1-yl)-1-[(5S,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]carbamic acid (CID 174233259) is [(1S)-2-(2-cyanopiperidin-1-yl)-1-[(5S,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]carbamic acid.
What is the SMILES notation for [(1S)-2-(2-cyanopiperidin-1-yl)-1-[(5S,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]carbamic acid?
The canonical SMILES for [(1S)-2-(2-cyanopiperidin-1-yl)-1-[(5S,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]carbamic acid is N#CC1CCCCN1C(=O)[C@@H](NC(=O)O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2.
What is the InChIKey of [(1S)-2-(2-cyanopiperidin-1-yl)-1-[(5S,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]carbamic acid?
The InChIKey is DMVAZDGZZSNAAQ-YEXBNGKLSA-N. The full InChI is InChI=1S/C19H27N3O4/c20-10-14-3-1-2-4-22(14)16(23)15(21-17(24)25)18-6-12-5-13(7-18)9-19(26,8-12)11-18/h12-15,21,26H,1-9,11H2,(H,24,25)/t12-,13+,14?,15-,18?,19?/m1/s1.
What are the key properties of [(1S)-2-(2-cyanopiperidin-1-yl)-1-[(5S,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]carbamic acid?
[(1S)-2-(2-cyanopiperidin-1-yl)-1-[(5S,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]carbamic acid has a molecular weight of 361.44 g/mol, XLogP of 1.86, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(2-cyanopiperidin-1-yl)-1-[(5S,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 174233259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).