(4aR,10bS)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylic acid

C16H21NO3 — CID 69241169

IUPAC(4aR,10bS)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylic acid
SMILESCCCN1CCO[C@H]2c3cc(C(=O)O)ccc3CC[C@H]21
InChIInChI=1S/C16H21NO3/c1-2-7-17-8-9-20-15-13-10-12(16(18)19)4-3-11(13)5-6-14(15)17/h3-4,10,14-15H,2,5-9H2,1H3,(H,18,19)/t14-,15+/m1/s1
InChIKeyZWCUBCGFLWXFOM-CABCVRRESA-N
MW275.35 g/mol
LogP2.48
Rot. Bonds3

About (4aR,10bS)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylic acid

(4aR,10bS)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylic acid (PubChem CID 69241169) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (4aR,10bS)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylic acid.

Molecular Properties

Compound Name(4aR,10bS)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylic acid
PubChem CID69241169
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(4aR,10bS)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylic acid
SMILESCCCN1CCO[C@H]2c3cc(C(=O)O)ccc3CC[C@H]21
InChIInChI=1S/C16H21NO3/c1-2-7-17-8-9-20-15-13-10-12(16(18)19)4-3-11(13)5-6-14(15)17/h3-4,10,14-15H,2,5-9H2,1H3,(H,18,19)/t14-,15+/m1/s1
InChIKeyZWCUBCGFLWXFOM-CABCVRRESA-N
XLogP2.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,10bS)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylic acid 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 (4aR,10bS)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylic acid?
The IUPAC name of (4aR,10bS)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylic acid (CID 69241169) is (4aR,10bS)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylic acid.
What is the SMILES notation for (4aR,10bS)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylic acid?
The canonical SMILES for (4aR,10bS)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylic acid is CCCN1CCO[C@H]2c3cc(C(=O)O)ccc3CC[C@H]21.
What is the InChIKey of (4aR,10bS)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylic acid?
The InChIKey is ZWCUBCGFLWXFOM-CABCVRRESA-N. The full InChI is InChI=1S/C16H21NO3/c1-2-7-17-8-9-20-15-13-10-12(16(18)19)4-3-11(13)5-6-14(15)17/h3-4,10,14-15H,2,5-9H2,1H3,(H,18,19)/t14-,15+/m1/s1.
What are the key properties of (4aR,10bS)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylic acid?
(4aR,10bS)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bS)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylic acid is sourced from PubChem (CID 69241169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).