tert-butyl N-[(2R)-4-[[(2S)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate

C23H29ClN2O6 — CID 155634448

IUPACtert-butyl N-[(2R)-4-[[(2S)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate
SMILESCC(C)(C)OC(=O)NC12CCC(NC(=O)[C@@H]3CC(=O)c4cc(Cl)ccc4O3)(CC1)C[C@H]2O
InChIInChI=1S/C23H29ClN2O6/c1-21(2,3)32-20(30)26-23-8-6-22(7-9-23,12-18(23)28)25-19(29)17-11-15(27)14-10-13(24)4-5-16(14)31-17/h4-5,10,17-18,28H,6-9,11-12H2,1-3H3,(H,25,29)(H,26,30)/t17-,18+,22?,23?/m0/s1
InChIKeyNFHHXHDMOZVJPI-OHSJAEPPSA-N
MW464.95 g/mol
LogP3.13
Rot. Bonds3

About tert-butyl N-[(2R)-4-[[(2S)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate

tert-butyl N-[(2R)-4-[[(2S)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate (PubChem CID 155634448) has the molecular formula C23H29ClN2O6 and a molecular weight of 464.95 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-[[(2S)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-[[(2S)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate
PubChem CID155634448
Molecular FormulaC23H29ClN2O6
Molecular Weight464.95 g/mol
Exact Mass464.17
IUPAC Nametert-butyl N-[(2R)-4-[[(2S)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate
SMILESCC(C)(C)OC(=O)NC12CCC(NC(=O)[C@@H]3CC(=O)c4cc(Cl)ccc4O3)(CC1)C[C@H]2O
InChIInChI=1S/C23H29ClN2O6/c1-21(2,3)32-20(30)26-23-8-6-22(7-9-23,12-18(23)28)25-19(29)17-11-15(27)14-10-13(24)4-5-16(14)31-17/h4-5,10,17-18,28H,6-9,11-12H2,1-3H3,(H,25,29)(H,26,30)/t17-,18+,22?,23?/m0/s1
InChIKeyNFHHXHDMOZVJPI-OHSJAEPPSA-N
XLogP3.13
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2R)-4-[[(2S)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-4-[(6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl)amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid
CID 155256863
6-chloro-N-[4-(methylamino)-1-bicyclo[2.1.1]hexanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide
CID 155716953
tert-butyl N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate
CID 155716970
[(2S)-4-[(6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid
CID 155256888
(2R)-6-chloro-N-[3-[3-(4-chlorophenyl)-2-oxoimidazolidin-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide
CID 155254274
(2R)-6-chloro-N-[3-[3-(4-chlorophenyl)-2-oxopyrrolidin-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide
CID 155254696
(2R)-6-chloro-4-oxo-2,3-dihydrochromene-2-carboxylic acid
CID 42220830
N-[(2S)-4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-4-methyl-1,3-thiazole-2-carboxamide
CID 155257040
(2R)-6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide
CID 155256713
6-chloro-N-[(2S,3S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]-4-oxo-2,3-dihydrochromene-2-carboxamide
CID 166304511
(2S)-6-chloro-4-oxo-N-pyridin-4-yl-2,3-dihydrochromene-2-carboxamide
CID 26415416
(2R)-6-chloro-N-[3-[[2-[(2-methoxy-1,2-dihydropyrimidin-5-yl)oxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide
CID 155716998

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-[[(2S)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-4-[[(2S)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate (CID 155634448) is tert-butyl N-[(2R)-4-[[(2S)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4-[[(2S)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-4-[[(2S)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate is CC(C)(C)OC(=O)NC12CCC(NC(=O)[C@@H]3CC(=O)c4cc(Cl)ccc4O3)(CC1)C[C@H]2O.
What is the InChIKey of tert-butyl N-[(2R)-4-[[(2S)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate?
The InChIKey is NFHHXHDMOZVJPI-OHSJAEPPSA-N. The full InChI is InChI=1S/C23H29ClN2O6/c1-21(2,3)32-20(30)26-23-8-6-22(7-9-23,12-18(23)28)25-19(29)17-11-15(27)14-10-13(24)4-5-16(14)31-17/h4-5,10,17-18,28H,6-9,11-12H2,1-3H3,(H,25,29)(H,26,30)/t17-,18+,22?,23?/m0/s1.
What are the key properties of tert-butyl N-[(2R)-4-[[(2S)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate?
tert-butyl N-[(2R)-4-[[(2S)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate has a molecular weight of 464.95 g/mol, XLogP of 3.13, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4-[[(2S)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate is sourced from PubChem (CID 155634448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).