[(2S)-4-[(6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl)amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid

C19H21ClN2O6 — CID 155256863

IUPAC[(2S)-4-[(6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl)amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid
SMILESO=C(O)NC12CCC(NC(=O)C3CC(=O)c4cc(Cl)ccc4O3)(CC1)C[C@@H]2O
InChIInChI=1S/C19H21ClN2O6/c20-10-1-2-13-11(7-10)12(23)8-14(28-13)16(25)21-18-3-5-19(6-4-18,15(24)9-18)22-17(26)27/h1-2,7,14-15,22,24H,3-6,8-9H2,(H,21,25)(H,26,27)/t14?,15-,18?,19?/m0/s1
InChIKeyVIRISCZJSZRSRI-CLJMJHJLSA-N
MW408.84 g/mol
LogP1.87
Rot. Bonds3

About [(2S)-4-[(6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl)amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid

[(2S)-4-[(6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl)amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid (PubChem CID 155256863) has the molecular formula C19H21ClN2O6 and a molecular weight of 408.84 g/mol. Its IUPAC name is [(2S)-4-[(6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl)amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-4-[(6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl)amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid
PubChem CID155256863
Molecular FormulaC19H21ClN2O6
Molecular Weight408.84 g/mol
Exact Mass408.11
IUPAC Name[(2S)-4-[(6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl)amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid
SMILESO=C(O)NC12CCC(NC(=O)C3CC(=O)c4cc(Cl)ccc4O3)(CC1)C[C@@H]2O
InChIInChI=1S/C19H21ClN2O6/c20-10-1-2-13-11(7-10)12(23)8-14(28-13)16(25)21-18-3-5-19(6-4-18,15(24)9-18)22-17(26)27/h1-2,7,14-15,22,24H,3-6,8-9H2,(H,21,25)(H,26,27)/t14?,15-,18?,19?/m0/s1
InChIKeyVIRISCZJSZRSRI-CLJMJHJLSA-N
XLogP1.87
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[(6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl)amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid?
The IUPAC name of [(2S)-4-[(6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl)amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid (CID 155256863) is [(2S)-4-[(6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl)amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid.
What is the SMILES notation for [(2S)-4-[(6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl)amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid?
The canonical SMILES for [(2S)-4-[(6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl)amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid is O=C(O)NC12CCC(NC(=O)C3CC(=O)c4cc(Cl)ccc4O3)(CC1)C[C@@H]2O.
What is the InChIKey of [(2S)-4-[(6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl)amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid?
The InChIKey is VIRISCZJSZRSRI-CLJMJHJLSA-N. The full InChI is InChI=1S/C19H21ClN2O6/c20-10-1-2-13-11(7-10)12(23)8-14(28-13)16(25)21-18-3-5-19(6-4-18,15(24)9-18)22-17(26)27/h1-2,7,14-15,22,24H,3-6,8-9H2,(H,21,25)(H,26,27)/t14?,15-,18?,19?/m0/s1.
What are the key properties of [(2S)-4-[(6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl)amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid?
[(2S)-4-[(6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl)amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid has a molecular weight of 408.84 g/mol, XLogP of 1.87, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[(6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl)amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid is sourced from PubChem (CID 155256863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).