(1S,2S)-2-amino-1-methoxy-3-[(4S)-4-prop-2-enoxycyclohexa-1,5-dien-1-yl]propan-1-ol

C13H21NO3 — CID 90060132

IUPAC(1S,2S)-2-amino-1-methoxy-3-[(4S)-4-prop-2-enoxycyclohexa-1,5-dien-1-yl]propan-1-ol
SMILESC=CCO[C@@H]1C=CC(C[C@H](N)[C@@H](O)OC)=CC1
InChIInChI=1S/C13H21NO3/c1-3-8-17-11-6-4-10(5-7-11)9-12(14)13(15)16-2/h3-6,11-13,15H,1,7-9,14H2,2H3/t11-,12+,13+/m1/s1
InChIKeyFKVGTXUIQRPDPX-AGIUHOORSA-N
MW239.31 g/mol
LogP1.13
Rot. Bonds7

About (1S,2S)-2-amino-1-methoxy-3-[(4S)-4-prop-2-enoxycyclohexa-1,5-dien-1-yl]propan-1-ol

(1S,2S)-2-amino-1-methoxy-3-[(4S)-4-prop-2-enoxycyclohexa-1,5-dien-1-yl]propan-1-ol (PubChem CID 90060132) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is (1S,2S)-2-amino-1-methoxy-3-[(4S)-4-prop-2-enoxycyclohexa-1,5-dien-1-yl]propan-1-ol.

Molecular Properties

Compound Name(1S,2S)-2-amino-1-methoxy-3-[(4S)-4-prop-2-enoxycyclohexa-1,5-dien-1-yl]propan-1-ol
PubChem CID90060132
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name(1S,2S)-2-amino-1-methoxy-3-[(4S)-4-prop-2-enoxycyclohexa-1,5-dien-1-yl]propan-1-ol
SMILESC=CCO[C@@H]1C=CC(C[C@H](N)[C@@H](O)OC)=CC1
InChIInChI=1S/C13H21NO3/c1-3-8-17-11-6-4-10(5-7-11)9-12(14)13(15)16-2/h3-6,11-13,15H,1,7-9,14H2,2H3/t11-,12+,13+/m1/s1
InChIKeyFKVGTXUIQRPDPX-AGIUHOORSA-N
XLogP1.13
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S)-2-amino-1-methoxy-3-[(4S)-4-prop-2-enoxycyclohexa-1,5-dien-1-yl]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-amino-1-methoxy-3-[(4S)-4-prop-2-enoxycyclohexa-1,5-dien-1-yl]propan-1-ol?
The IUPAC name of (1S,2S)-2-amino-1-methoxy-3-[(4S)-4-prop-2-enoxycyclohexa-1,5-dien-1-yl]propan-1-ol (CID 90060132) is (1S,2S)-2-amino-1-methoxy-3-[(4S)-4-prop-2-enoxycyclohexa-1,5-dien-1-yl]propan-1-ol.
What is the SMILES notation for (1S,2S)-2-amino-1-methoxy-3-[(4S)-4-prop-2-enoxycyclohexa-1,5-dien-1-yl]propan-1-ol?
The canonical SMILES for (1S,2S)-2-amino-1-methoxy-3-[(4S)-4-prop-2-enoxycyclohexa-1,5-dien-1-yl]propan-1-ol is C=CCO[C@@H]1C=CC(C[C@H](N)[C@@H](O)OC)=CC1.
What is the InChIKey of (1S,2S)-2-amino-1-methoxy-3-[(4S)-4-prop-2-enoxycyclohexa-1,5-dien-1-yl]propan-1-ol?
The InChIKey is FKVGTXUIQRPDPX-AGIUHOORSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-8-17-11-6-4-10(5-7-11)9-12(14)13(15)16-2/h3-6,11-13,15H,1,7-9,14H2,2H3/t11-,12+,13+/m1/s1.
What are the key properties of (1S,2S)-2-amino-1-methoxy-3-[(4S)-4-prop-2-enoxycyclohexa-1,5-dien-1-yl]propan-1-ol?
(1S,2S)-2-amino-1-methoxy-3-[(4S)-4-prop-2-enoxycyclohexa-1,5-dien-1-yl]propan-1-ol has a molecular weight of 239.31 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-amino-1-methoxy-3-[(4S)-4-prop-2-enoxycyclohexa-1,5-dien-1-yl]propan-1-ol is sourced from PubChem (CID 90060132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).