(4S)-4-hydroxy-4-[(1S,2S)-2-(methylamino)cyclohexyl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one

C17H29NO4 — CID 10733827

IUPAC(4S)-4-hydroxy-4-[(1S,2S)-2-(methylamino)cyclohexyl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
SMILESCN[C@H]1CCCC[C@@H]1[C@@]1(O)C(=O)C(OC(C)C)=C1OC(C)C
InChIInChI=1S/C17H29NO4/c1-10(2)21-14-15(19)17(20,16(14)22-11(3)4)12-8-6-7-9-13(12)18-5/h10-13,18,20H,6-9H2,1-5H3/t12-,13-,17+/m0/s1
InChIKeyITYQQCUJWQGMMO-GDZNZVCISA-N
MW311.42 g/mol
LogP2.14
Rot. Bonds6

About (4S)-4-hydroxy-4-[(1S,2S)-2-(methylamino)cyclohexyl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one

(4S)-4-hydroxy-4-[(1S,2S)-2-(methylamino)cyclohexyl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one (PubChem CID 10733827) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is (4S)-4-hydroxy-4-[(1S,2S)-2-(methylamino)cyclohexyl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-hydroxy-4-[(1S,2S)-2-(methylamino)cyclohexyl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
PubChem CID10733827
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Name(4S)-4-hydroxy-4-[(1S,2S)-2-(methylamino)cyclohexyl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
SMILESCN[C@H]1CCCC[C@@H]1[C@@]1(O)C(=O)C(OC(C)C)=C1OC(C)C
InChIInChI=1S/C17H29NO4/c1-10(2)21-14-15(19)17(20,16(14)22-11(3)4)12-8-6-7-9-13(12)18-5/h10-13,18,20H,6-9H2,1-5H3/t12-,13-,17+/m0/s1
InChIKeyITYQQCUJWQGMMO-GDZNZVCISA-N
XLogP2.14
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 11833730
(3aR,4S,6aR)-3a-hydroxy-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one
CID 14942206
1-[(1R,2S)-2-(methylamino)cyclohexyl]cyclopentan-1-ol
CID 138485486
4-hydroxy-2,3-di(propan-2-yloxy)-4-(trifluoromethyl)cyclobut-2-en-1-one
CID 132515194
4-ethenyl-2,3-di(propan-2-yloxy)-4-trimethylsilyloxycyclobut-2-en-1-one
CID 134887180
(1R,5R,9S,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.3.0.01,5.06,10]tetradeca-3,6-dien-2-one
CID 10837776
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 2603433
1-N,2-N-dimethylcyclooctane-1,2-diamine
CID 85255471
1-N,2-N-dimethylcycloheptane-1,2-diamine
CID 20652987
(3aS,6aR)-4,6a-dimethyl-2,3-di(propan-2-yloxy)-3a,4,5,6-tetrahydropentalen-1-one
CID 10611821
N-methyl-2-[2-(methylamino)cyclohexyl]oxypropanamide
CID 102633381
(1S,6R)-7-(dimethylamino)bicyclo[4.1.0]heptan-7-ol
CID 11344136

Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-4-[(1S,2S)-2-(methylamino)cyclohexyl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
The IUPAC name of (4S)-4-hydroxy-4-[(1S,2S)-2-(methylamino)cyclohexyl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one (CID 10733827) is (4S)-4-hydroxy-4-[(1S,2S)-2-(methylamino)cyclohexyl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one.
What is the SMILES notation for (4S)-4-hydroxy-4-[(1S,2S)-2-(methylamino)cyclohexyl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
The canonical SMILES for (4S)-4-hydroxy-4-[(1S,2S)-2-(methylamino)cyclohexyl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one is CN[C@H]1CCCC[C@@H]1[C@@]1(O)C(=O)C(OC(C)C)=C1OC(C)C.
What is the InChIKey of (4S)-4-hydroxy-4-[(1S,2S)-2-(methylamino)cyclohexyl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
The InChIKey is ITYQQCUJWQGMMO-GDZNZVCISA-N. The full InChI is InChI=1S/C17H29NO4/c1-10(2)21-14-15(19)17(20,16(14)22-11(3)4)12-8-6-7-9-13(12)18-5/h10-13,18,20H,6-9H2,1-5H3/t12-,13-,17+/m0/s1.
What are the key properties of (4S)-4-hydroxy-4-[(1S,2S)-2-(methylamino)cyclohexyl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
(4S)-4-hydroxy-4-[(1S,2S)-2-(methylamino)cyclohexyl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one has a molecular weight of 311.42 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hydroxy-4-[(1S,2S)-2-(methylamino)cyclohexyl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one is sourced from PubChem (CID 10733827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).