3-amino-3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid

C12H14ClNO4 — CID 117431951

IUPAC3-amino-3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
SMILESNC(CC(=O)O)c1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C12H14ClNO4/c13-8-5-11-10(17-2-1-3-18-11)4-7(8)9(14)6-12(15)16/h4-5,9H,1-3,6,14H2,(H,15,16)
InChIKeyKIHGJXKGRPIRBY-UHFFFAOYSA-N
MW271.70 g/mol
LogP1.98
Rot. Bonds3

About 3-amino-3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid

3-amino-3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid (PubChem CID 117431951) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is 3-amino-3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
PubChem CID117431951
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name3-amino-3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
SMILESNC(CC(=O)O)c1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C12H14ClNO4/c13-8-5-11-10(17-2-1-3-18-11)4-7(8)9(14)6-12(15)16/h4-5,9H,1-3,6,14H2,(H,15,16)
InChIKeyKIHGJXKGRPIRBY-UHFFFAOYSA-N
XLogP1.98
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)propanoic acid
CID 117482662
4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-hydroxybutanoic acid
CID 43152836
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyclopropylethanamine
CID 55031996
3-amino-3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propanoic acid
CID 117470290
ethyl (3S)-3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate;hydrochloride
CID 171234805
3-amino-3-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)propanoic acid
CID 117427318
3-amino-3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117464344
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol
CID 61083339
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclopropylmethanamine
CID 43152826
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclopentylmethanamine
CID 43152830
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-propylpentan-1-amine
CID 82985278
3,4-diamino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
CID 116942825

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid?
The IUPAC name of 3-amino-3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid (CID 117431951) is 3-amino-3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid.
What is the SMILES notation for 3-amino-3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid?
The canonical SMILES for 3-amino-3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid is NC(CC(=O)O)c1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of 3-amino-3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid?
The InChIKey is KIHGJXKGRPIRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c13-8-5-11-10(17-2-1-3-18-11)4-7(8)9(14)6-12(15)16/h4-5,9H,1-3,6,14H2,(H,15,16).
What are the key properties of 3-amino-3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid?
3-amino-3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid has a molecular weight of 271.70 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid is sourced from PubChem (CID 117431951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).