(3S)-3-(1,3-benzodioxol-5-yl)-3-(cyclohex-3-en-1-ylmethylamino)propanoic acid

C17H21NO4 — CID 166253828

IUPAC(3S)-3-(1,3-benzodioxol-5-yl)-3-(cyclohex-3-en-1-ylmethylamino)propanoic acid
SMILESO=C(O)C[C@H](NCC1CC=CCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H21NO4/c19-17(20)9-14(18-10-12-4-2-1-3-5-12)13-6-7-15-16(8-13)22-11-21-15/h1-2,6-8,12,14,18H,3-5,9-11H2,(H,19,20)/t12?,14-/m0/s1
InChIKeyLOWGZIANYCJTLL-PYMCNQPYSA-N
MW303.36 g/mol
LogP2.88
Rot. Bonds6

About (3S)-3-(1,3-benzodioxol-5-yl)-3-(cyclohex-3-en-1-ylmethylamino)propanoic acid

(3S)-3-(1,3-benzodioxol-5-yl)-3-(cyclohex-3-en-1-ylmethylamino)propanoic acid (PubChem CID 166253828) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-yl)-3-(cyclohex-3-en-1-ylmethylamino)propanoic acid.

Molecular Properties

Compound Name(3S)-3-(1,3-benzodioxol-5-yl)-3-(cyclohex-3-en-1-ylmethylamino)propanoic acid
PubChem CID166253828
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(3S)-3-(1,3-benzodioxol-5-yl)-3-(cyclohex-3-en-1-ylmethylamino)propanoic acid
SMILESO=C(O)C[C@H](NCC1CC=CCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H21NO4/c19-17(20)9-14(18-10-12-4-2-1-3-5-12)13-6-7-15-16(8-13)22-11-21-15/h1-2,6-8,12,14,18H,3-5,9-11H2,(H,19,20)/t12?,14-/m0/s1
InChIKeyLOWGZIANYCJTLL-PYMCNQPYSA-N
XLogP2.88
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 2768186
1-(cyclohex-3-en-1-ylmethyl)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
CID 60591630
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoic acid
CID 65234367
3-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 64528353
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
(3R)-3-(1,3-benzodioxol-5-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010068
(3R)-3-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 78947553
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(methylamino)propanoic acid
CID 65236261
(3S)-3-(1,3-benzodioxol-5-yl)-6-methylheptanoic acid
CID 7096848
methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonylamino)propanoate
CID 40567363
3-amino-4-(1,3-benzodioxol-5-yl)-4-hydroxybutanoic acid
CID 82348770
1-(1,3-benzodioxol-5-yl)-N-(cyclobutylmethyl)ethanamine
CID 43298420

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-(cyclohex-3-en-1-ylmethylamino)propanoic acid?
The IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-(cyclohex-3-en-1-ylmethylamino)propanoic acid (CID 166253828) is (3S)-3-(1,3-benzodioxol-5-yl)-3-(cyclohex-3-en-1-ylmethylamino)propanoic acid.
What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-yl)-3-(cyclohex-3-en-1-ylmethylamino)propanoic acid?
The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-yl)-3-(cyclohex-3-en-1-ylmethylamino)propanoic acid is O=C(O)C[C@H](NCC1CC=CCC1)c1ccc2c(c1)OCO2.
What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-yl)-3-(cyclohex-3-en-1-ylmethylamino)propanoic acid?
The InChIKey is LOWGZIANYCJTLL-PYMCNQPYSA-N. The full InChI is InChI=1S/C17H21NO4/c19-17(20)9-14(18-10-12-4-2-1-3-5-12)13-6-7-15-16(8-13)22-11-21-15/h1-2,6-8,12,14,18H,3-5,9-11H2,(H,19,20)/t12?,14-/m0/s1.
What are the key properties of (3S)-3-(1,3-benzodioxol-5-yl)-3-(cyclohex-3-en-1-ylmethylamino)propanoic acid?
(3S)-3-(1,3-benzodioxol-5-yl)-3-(cyclohex-3-en-1-ylmethylamino)propanoic acid has a molecular weight of 303.36 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzodioxol-5-yl)-3-(cyclohex-3-en-1-ylmethylamino)propanoic acid is sourced from PubChem (CID 166253828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).