(3S)-5-amino-2-tert-butylcyclohexa-1,5-diene-1,3-diol

C10H17NO2 — CID 163568266

IUPAC(3S)-5-amino-2-tert-butylcyclohexa-1,5-diene-1,3-diol
SMILESCC(C)(C)C1=C(O)C=C(N)C[C@@H]1O
InChIInChI=1S/C10H17NO2/c1-10(2,3)9-7(12)4-6(11)5-8(9)13/h4,8,12-13H,5,11H2,1-3H3/t8-/m0/s1
InChIKeyFXBCTSMRKPSJMX-QMMMGPOBSA-N
MW183.25 g/mol
LogP1.45
Rot. Bonds

About (3S)-5-amino-2-tert-butylcyclohexa-1,5-diene-1,3-diol

(3S)-5-amino-2-tert-butylcyclohexa-1,5-diene-1,3-diol (PubChem CID 163568266) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is (3S)-5-amino-2-tert-butylcyclohexa-1,5-diene-1,3-diol.

Molecular Properties

Compound Name(3S)-5-amino-2-tert-butylcyclohexa-1,5-diene-1,3-diol
PubChem CID163568266
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name(3S)-5-amino-2-tert-butylcyclohexa-1,5-diene-1,3-diol
SMILESCC(C)(C)C1=C(O)C=C(N)C[C@@H]1O
InChIInChI=1S/C10H17NO2/c1-10(2,3)9-7(12)4-6(11)5-8(9)13/h4,8,12-13H,5,11H2,1-3H3/t8-/m0/s1
InChIKeyFXBCTSMRKPSJMX-QMMMGPOBSA-N
XLogP1.45
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 69461345
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CID 70269805
CID 70269805
CID 70399601
CID 70399601
CID 70606323
CID 70606323
CID 117800308
CID 117800308
CID 143497913
CID 143497913
CID 163718310
CID 163718310

Frequently Asked Questions

What is the IUPAC name of (3S)-5-amino-2-tert-butylcyclohexa-1,5-diene-1,3-diol?
The IUPAC name of (3S)-5-amino-2-tert-butylcyclohexa-1,5-diene-1,3-diol (CID 163568266) is (3S)-5-amino-2-tert-butylcyclohexa-1,5-diene-1,3-diol.
What is the SMILES notation for (3S)-5-amino-2-tert-butylcyclohexa-1,5-diene-1,3-diol?
The canonical SMILES for (3S)-5-amino-2-tert-butylcyclohexa-1,5-diene-1,3-diol is CC(C)(C)C1=C(O)C=C(N)C[C@@H]1O.
What is the InChIKey of (3S)-5-amino-2-tert-butylcyclohexa-1,5-diene-1,3-diol?
The InChIKey is FXBCTSMRKPSJMX-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17NO2/c1-10(2,3)9-7(12)4-6(11)5-8(9)13/h4,8,12-13H,5,11H2,1-3H3/t8-/m0/s1.
What are the key properties of (3S)-5-amino-2-tert-butylcyclohexa-1,5-diene-1,3-diol?
(3S)-5-amino-2-tert-butylcyclohexa-1,5-diene-1,3-diol has a molecular weight of 183.25 g/mol, XLogP of 1.45, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-amino-2-tert-butylcyclohexa-1,5-diene-1,3-diol is sourced from PubChem (CID 163568266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).