(1R)-1-[(1S,2S,3R,7R)-3,7-dimethyl-8,10-dioxa-9-boratetracyclo[5.3.0.02,4.03,5]decan-9-yl]propan-1-amine

C12H20BNO2 — CID 70948072

IUPAC(1R)-1-[(1S,2S,3R,7R)-3,7-dimethyl-8,10-dioxa-9-boratetracyclo[5.3.0.02,4.03,5]decan-9-yl]propan-1-amine
SMILESCC[C@H](N)B1O[C@H]2[C@H]3C4C(C[C@@]2(C)O1)[C@]43C
InChIInChI=1S/C12H20BNO2/c1-4-7(14)13-15-10-9-8-6(12(8,9)3)5-11(10,2)16-13/h6-10H,4-5,14H2,1-3H3/t6?,7-,8?,9+,10-,11+,12+/m0/s1
InChIKeyIPNQMHWNSKIQFL-IUACRHLJSA-N
MW221.11 g/mol
LogP1.21
Rot. Bonds2

About (1R)-1-[(1S,2S,3R,7R)-3,7-dimethyl-8,10-dioxa-9-boratetracyclo[5.3.0.02,4.03,5]decan-9-yl]propan-1-amine

(1R)-1-[(1S,2S,3R,7R)-3,7-dimethyl-8,10-dioxa-9-boratetracyclo[5.3.0.02,4.03,5]decan-9-yl]propan-1-amine (PubChem CID 70948072) has the molecular formula C12H20BNO2 and a molecular weight of 221.11 g/mol. Its IUPAC name is (1R)-1-[(1S,2S,3R,7R)-3,7-dimethyl-8,10-dioxa-9-boratetracyclo[5.3.0.02,4.03,5]decan-9-yl]propan-1-amine.

Molecular Properties

Compound Name(1R)-1-[(1S,2S,3R,7R)-3,7-dimethyl-8,10-dioxa-9-boratetracyclo[5.3.0.02,4.03,5]decan-9-yl]propan-1-amine
PubChem CID70948072
Molecular FormulaC12H20BNO2
Molecular Weight221.11 g/mol
Exact Mass221.16
IUPAC Name(1R)-1-[(1S,2S,3R,7R)-3,7-dimethyl-8,10-dioxa-9-boratetracyclo[5.3.0.02,4.03,5]decan-9-yl]propan-1-amine
SMILESCC[C@H](N)B1O[C@H]2[C@H]3C4C(C[C@@]2(C)O1)[C@]43C
InChIInChI=1S/C12H20BNO2/c1-4-7(14)13-15-10-9-8-6(12(8,9)3)5-11(10,2)16-13/h6-10H,4-5,14H2,1-3H3/t6?,7-,8?,9+,10-,11+,12+/m0/s1
InChIKeyIPNQMHWNSKIQFL-IUACRHLJSA-N
XLogP1.21
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.11
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R)-1-[(1S,2S,3R,7R)-3,7-dimethyl-8,10-dioxa-9-boratetracyclo[5.3.0.02,4.03,5]decan-9-yl]propan-1-amine 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 (1R)-1-[(1S,2S,3R,7R)-3,7-dimethyl-8,10-dioxa-9-boratetracyclo[5.3.0.02,4.03,5]decan-9-yl]propan-1-amine?
The IUPAC name of (1R)-1-[(1S,2S,3R,7R)-3,7-dimethyl-8,10-dioxa-9-boratetracyclo[5.3.0.02,4.03,5]decan-9-yl]propan-1-amine (CID 70948072) is (1R)-1-[(1S,2S,3R,7R)-3,7-dimethyl-8,10-dioxa-9-boratetracyclo[5.3.0.02,4.03,5]decan-9-yl]propan-1-amine.
What is the SMILES notation for (1R)-1-[(1S,2S,3R,7R)-3,7-dimethyl-8,10-dioxa-9-boratetracyclo[5.3.0.02,4.03,5]decan-9-yl]propan-1-amine?
The canonical SMILES for (1R)-1-[(1S,2S,3R,7R)-3,7-dimethyl-8,10-dioxa-9-boratetracyclo[5.3.0.02,4.03,5]decan-9-yl]propan-1-amine is CC[C@H](N)B1O[C@H]2[C@H]3C4C(C[C@@]2(C)O1)[C@]43C.
What is the InChIKey of (1R)-1-[(1S,2S,3R,7R)-3,7-dimethyl-8,10-dioxa-9-boratetracyclo[5.3.0.02,4.03,5]decan-9-yl]propan-1-amine?
The InChIKey is IPNQMHWNSKIQFL-IUACRHLJSA-N. The full InChI is InChI=1S/C12H20BNO2/c1-4-7(14)13-15-10-9-8-6(12(8,9)3)5-11(10,2)16-13/h6-10H,4-5,14H2,1-3H3/t6?,7-,8?,9+,10-,11+,12+/m0/s1.
What are the key properties of (1R)-1-[(1S,2S,3R,7R)-3,7-dimethyl-8,10-dioxa-9-boratetracyclo[5.3.0.02,4.03,5]decan-9-yl]propan-1-amine?
(1R)-1-[(1S,2S,3R,7R)-3,7-dimethyl-8,10-dioxa-9-boratetracyclo[5.3.0.02,4.03,5]decan-9-yl]propan-1-amine has a molecular weight of 221.11 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(1S,2S,3R,7R)-3,7-dimethyl-8,10-dioxa-9-boratetracyclo[5.3.0.02,4.03,5]decan-9-yl]propan-1-amine is sourced from PubChem (CID 70948072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).