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

C14H18ClNO4 — CID 117482662

IUPAC3-amino-3-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)propanoic acid
SMILESCC1(C)COc2cc(Cl)c(C(N)CC(=O)O)cc2OC1
InChIInChI=1S/C14H18ClNO4/c1-14(2)6-19-11-3-8(10(16)5-13(17)18)9(15)4-12(11)20-7-14/h3-4,10H,5-7,16H2,1-2H3,(H,17,18)
InChIKeyFUSDFEMQFADWRS-UHFFFAOYSA-N
MW299.75 g/mol
LogP2.61
Rot. Bonds3

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

3-amino-3-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)propanoic acid (PubChem CID 117482662) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is 3-amino-3-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)propanoic acid
PubChem CID117482662
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name3-amino-3-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)propanoic acid
SMILESCC1(C)COc2cc(Cl)c(C(N)CC(=O)O)cc2OC1
InChIInChI=1S/C14H18ClNO4/c1-14(2)6-19-11-3-8(10(16)5-13(17)18)9(15)4-12(11)20-7-14/h3-4,10H,5-7,16H2,1-2H3,(H,17,18)
InChIKeyFUSDFEMQFADWRS-UHFFFAOYSA-N
XLogP2.61
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-amino-3-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)propanoic acid with MolForge

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Related Compounds

3-amino-3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 117431951
ethyl (3S)-3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate;hydrochloride
CID 171234805
3-amino-3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propanoic acid
CID 117397476
(3S)-3-amino-3-(5-amino-2-chlorophenyl)propanoic acid
CID 130664329
O-[(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]hydroxylamine
CID 117397786
3-amino-3-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)propanoic acid
CID 117427318
(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)propan-1-amine;hydrochloride
CID 171215133
3-amino-3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117464344
3-amino-3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propanoic acid
CID 117470290
4-amino-4-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)butanoic acid
CID 117470600
3-amino-3-(5-bromo-3-chloro-2-methylphenyl)propanoic acid
CID 117472465
2-amino-2-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)acetic acid
CID 117397457

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)propanoic acid?
The IUPAC name of 3-amino-3-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)propanoic acid (CID 117482662) is 3-amino-3-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)propanoic acid.
What is the SMILES notation for 3-amino-3-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)propanoic acid?
The canonical SMILES for 3-amino-3-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)propanoic acid is CC1(C)COc2cc(Cl)c(C(N)CC(=O)O)cc2OC1.
What is the InChIKey of 3-amino-3-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)propanoic acid?
The InChIKey is FUSDFEMQFADWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-14(2)6-19-11-3-8(10(16)5-13(17)18)9(15)4-12(11)20-7-14/h3-4,10H,5-7,16H2,1-2H3,(H,17,18).
What are the key properties of 3-amino-3-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)propanoic acid?
3-amino-3-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)propanoic acid has a molecular weight of 299.75 g/mol, XLogP of 2.61, 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-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)propanoic acid is sourced from PubChem (CID 117482662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).