3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-2-methyl-3-oxopropanoic acid

C15H17NO3 — CID 122065770

IUPAC3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NC1C2CCc3ccccc3C21
InChIInChI=1S/C15H17NO3/c1-8(15(18)19)14(17)16-13-11-7-6-9-4-2-3-5-10(9)12(11)13/h2-5,8,11-13H,6-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyDPRBNSMHALOLSM-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.55
Rot. Bonds3

About 3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-2-methyl-3-oxopropanoic acid

3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-2-methyl-3-oxopropanoic acid (PubChem CID 122065770) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-2-methyl-3-oxopropanoic acid
PubChem CID122065770
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NC1C2CCc3ccccc3C21
InChIInChI=1S/C15H17NO3/c1-8(15(18)19)14(17)16-13-11-7-6-9-4-2-3-5-10(9)12(11)13/h2-5,8,11-13H,6-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyDPRBNSMHALOLSM-UHFFFAOYSA-N
XLogP1.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-2-methyl-3-oxopropanoic acid with MolForge

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Related Compounds

3-(2,3-dihydro-1H-inden-1-ylmethylamino)-2-methyl-3-oxopropanoic acid
CID 122065562
3-[(1R,1aR,7bR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]-1-methyl-1-[(2R)-2-(1,3-thiazol-2-yl)propyl]urea
CID 99854195
3-N,5-N-bis(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)pyridine-3,5-dicarboxamide
CID 154840149
1-[2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120552283
3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea
CID 110012775
N-[(1R,1aS,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]-2-[(4-methylcyclohexyl)sulfamoyl]acetamide
CID 100633383
N-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-3-bromopyridine-4-carboxamide
CID 122138076
3-(2,3-dihydro-1H-inden-1-ylamino)-2-methylpropanoic acid
CID 43652106
N-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-2-[4-(aminomethyl)triazol-1-yl]acetamide
CID 166301905
N-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-2-thiophen-2-ylsulfanylacetamide
CID 75386042
N-[(1R,1aR,7bR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]-2-thiophen-2-ylsulfanylacetamide
CID 97237561
N-[2-[[(1R,1aR,7bR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 97237562

Frequently Asked Questions

What is the IUPAC name of 3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-2-methyl-3-oxopropanoic acid (CID 122065770) is 3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)NC1C2CCc3ccccc3C21.
What is the InChIKey of 3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-2-methyl-3-oxopropanoic acid?
The InChIKey is DPRBNSMHALOLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-8(15(18)19)14(17)16-13-11-7-6-9-4-2-3-5-10(9)12(11)13/h2-5,8,11-13H,6-7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-2-methyl-3-oxopropanoic acid?
3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-2-methyl-3-oxopropanoic acid has a molecular weight of 259.31 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 122065770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).