2-[cyclopropyl(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]acetic acid

C15H19NO4 — CID 65058170

IUPAC2-[cyclopropyl(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]acetic acid
SMILESO=C(O)CN(Cc1ccc2c(c1)OCCCO2)C1CC1
InChIInChI=1S/C15H19NO4/c17-15(18)10-16(12-3-4-12)9-11-2-5-13-14(8-11)20-7-1-6-19-13/h2,5,8,12H,1,3-4,6-7,9-10H2,(H,17,18)
InChIKeyAOVFFTSRMJMFSJ-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.90
Rot. Bonds5

About 2-[cyclopropyl(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]acetic acid

2-[cyclopropyl(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]acetic acid (PubChem CID 65058170) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[cyclopropyl(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropyl(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]acetic acid
PubChem CID65058170
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name2-[cyclopropyl(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]acetic acid
SMILESO=C(O)CN(Cc1ccc2c(c1)OCCCO2)C1CC1
InChIInChI=1S/C15H19NO4/c17-15(18)10-16(12-3-4-12)9-11-2-5-13-14(8-11)20-7-1-6-19-13/h2,5,8,12H,1,3-4,6-7,9-10H2,(H,17,18)
InChIKeyAOVFFTSRMJMFSJ-UHFFFAOYSA-N
XLogP1.90
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[cyclopropyl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoyl]amino]acetic acid
CID 119194609
3-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]propanoic acid
CID 65063169
ethyl 2-[1,3-benzodioxol-5-ylmethyl(cyclopropyl)amino]acetate
CID 62027413
2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylamino]acetic acid
CID 54945077
2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]acetic acid;hydrochloride
CID 170903356
2-amino-N-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 39362122
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-sulfanylacetamide
CID 115167257
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(propyl)amino]acetic acid
CID 39364516
2-[(4-chloro-3-fluorophenyl)methyl-cyclopentylamino]acetic acid
CID 65058356
2-[cyclopentyl-[(3,4-dimethoxyphenyl)methyl]amino]acetic acid
CID 39401965
2-[cyclopentyl-[(4-cyclopropylphenyl)methyl]amino]acetic acid
CID 79976968
2-[cyclohexyl-[(4-methylphenyl)methyl]amino]acetic acid
CID 39361490

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]acetic acid?
The IUPAC name of 2-[cyclopropyl(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]acetic acid (CID 65058170) is 2-[cyclopropyl(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[cyclopropyl(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]acetic acid?
The canonical SMILES for 2-[cyclopropyl(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]acetic acid is O=C(O)CN(Cc1ccc2c(c1)OCCCO2)C1CC1.
What is the InChIKey of 2-[cyclopropyl(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]acetic acid?
The InChIKey is AOVFFTSRMJMFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c17-15(18)10-16(12-3-4-12)9-11-2-5-13-14(8-11)20-7-1-6-19-13/h2,5,8,12H,1,3-4,6-7,9-10H2,(H,17,18).
What are the key properties of 2-[cyclopropyl(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]acetic acid?
2-[cyclopropyl(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]acetic acid has a molecular weight of 277.32 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]acetic acid is sourced from PubChem (CID 65058170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).