(2S,3S)-3-amino-1-(4-methoxycyclohexa-2,5-dien-1-yl)butan-2-ol

C11H19NO2 — CID 11957863

IUPAC(2S,3S)-3-amino-1-(4-methoxycyclohexa-2,5-dien-1-yl)butan-2-ol
SMILESCOC1C=CC(C[C@H](O)[C@H](C)N)C=C1
InChIInChI=1S/C11H19NO2/c1-8(12)11(13)7-9-3-5-10(14-2)6-4-9/h3-6,8-11,13H,7,12H2,1-2H3/t8-,9?,10?,11-/m0/s1
InChIKeyOTPNPVPXZWIHQT-PMUOWJKOSA-N
MW197.28 g/mol
LogP0.84
Rot. Bonds4

About (2S,3S)-3-amino-1-(4-methoxycyclohexa-2,5-dien-1-yl)butan-2-ol

(2S,3S)-3-amino-1-(4-methoxycyclohexa-2,5-dien-1-yl)butan-2-ol (PubChem CID 11957863) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is (2S,3S)-3-amino-1-(4-methoxycyclohexa-2,5-dien-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2S,3S)-3-amino-1-(4-methoxycyclohexa-2,5-dien-1-yl)butan-2-ol
PubChem CID11957863
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name(2S,3S)-3-amino-1-(4-methoxycyclohexa-2,5-dien-1-yl)butan-2-ol
SMILESCOC1C=CC(C[C@H](O)[C@H](C)N)C=C1
InChIInChI=1S/C11H19NO2/c1-8(12)11(13)7-9-3-5-10(14-2)6-4-9/h3-6,8-11,13H,7,12H2,1-2H3/t8-,9?,10?,11-/m0/s1
InChIKeyOTPNPVPXZWIHQT-PMUOWJKOSA-N
XLogP0.84
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,3S)-3-amino-1-(4-methoxycyclohexa-2,5-dien-1-yl)butan-2-ol with MolForge

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Related Compounds

(2S,3R)-3-amino-1-cyclobutylbutan-2-ol
CID 124673545
(2R,3R)-3-aminobutane-1,2-diol
CID 14325608
(2R,3S)-3-amino-1-chlorobutan-2-ol
CID 154700575
(2S,4S,5S)-5-aminohexane-2,4-diol
CID 88882738
(2S,3S)-2-aminohexan-3-ol
CID 55285025
(3S)-3-amino-1-chlorobutan-2-ol;hydrochloride
CID 55298277
1,1-diamino-3-methoxypropan-2-ol
CID 126732231
3-amino-1-(3,3-difluorocyclopentyl)butan-2-ol
CID 164658398
(2S)-3-aminobutan-2-ol
CID 90804830
(2R)-3-aminobutan-2-ol
CID 141331265
2-amino-5-(2,4,6-trimethylphenyl)hexan-3-ol
CID 83928281
3-aminobutane-1,1,2-triol
CID 87504265

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-amino-1-(4-methoxycyclohexa-2,5-dien-1-yl)butan-2-ol?
The IUPAC name of (2S,3S)-3-amino-1-(4-methoxycyclohexa-2,5-dien-1-yl)butan-2-ol (CID 11957863) is (2S,3S)-3-amino-1-(4-methoxycyclohexa-2,5-dien-1-yl)butan-2-ol.
What is the SMILES notation for (2S,3S)-3-amino-1-(4-methoxycyclohexa-2,5-dien-1-yl)butan-2-ol?
The canonical SMILES for (2S,3S)-3-amino-1-(4-methoxycyclohexa-2,5-dien-1-yl)butan-2-ol is COC1C=CC(C[C@H](O)[C@H](C)N)C=C1.
What is the InChIKey of (2S,3S)-3-amino-1-(4-methoxycyclohexa-2,5-dien-1-yl)butan-2-ol?
The InChIKey is OTPNPVPXZWIHQT-PMUOWJKOSA-N. The full InChI is InChI=1S/C11H19NO2/c1-8(12)11(13)7-9-3-5-10(14-2)6-4-9/h3-6,8-11,13H,7,12H2,1-2H3/t8-,9?,10?,11-/m0/s1.
What are the key properties of (2S,3S)-3-amino-1-(4-methoxycyclohexa-2,5-dien-1-yl)butan-2-ol?
(2S,3S)-3-amino-1-(4-methoxycyclohexa-2,5-dien-1-yl)butan-2-ol has a molecular weight of 197.28 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-amino-1-(4-methoxycyclohexa-2,5-dien-1-yl)butan-2-ol is sourced from PubChem (CID 11957863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).