1-[2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-2-oxoethyl]cyclobutane-1-carboxylic acid

C18H21NO3 — CID 120552283

IUPAC1-[2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-2-oxoethyl]cyclobutane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCC1)NC1C2CCc3ccccc3C21
InChIInChI=1S/C18H21NO3/c20-14(10-18(17(21)22)8-3-9-18)19-16-13-7-6-11-4-1-2-5-12(11)15(13)16/h1-2,4-5,13,15-16H,3,6-10H2,(H,19,20)(H,21,22)
InChIKeyUCVZWTMPIQRELP-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.48
Rot. Bonds4

About 1-[2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-2-oxoethyl]cyclobutane-1-carboxylic acid

1-[2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-2-oxoethyl]cyclobutane-1-carboxylic acid (PubChem CID 120552283) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-[2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-2-oxoethyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-2-oxoethyl]cyclobutane-1-carboxylic acid
PubChem CID120552283
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name1-[2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-2-oxoethyl]cyclobutane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCC1)NC1C2CCc3ccccc3C21
InChIInChI=1S/C18H21NO3/c20-14(10-18(17(21)22)8-3-9-18)19-16-13-7-6-11-4-1-2-5-12(11)15(13)16/h1-2,4-5,13,15-16H,3,6-10H2,(H,19,20)(H,21,22)
InChIKeyUCVZWTMPIQRELP-UHFFFAOYSA-N
XLogP2.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120550966
3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-2-methyl-3-oxopropanoic acid
CID 122065770
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-[(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)-2-[4-(aminomethyl)triazol-1-yl]acetamide
CID 166301905
3-N,5-N-bis(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)pyridine-3,5-dicarboxamide
CID 154840149
3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea
CID 110012775
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
1-[(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 115451567
N-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-3-bromopyridine-4-carboxamide
CID 122138076
N-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-3-(1-methylimidazol-2-yl)pyrrolidine-1-carboxamide
CID 127666931

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-2-oxoethyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-2-oxoethyl]cyclobutane-1-carboxylic acid (CID 120552283) is 1-[2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-2-oxoethyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-2-oxoethyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-2-oxoethyl]cyclobutane-1-carboxylic acid is O=C(CC1(C(=O)O)CCC1)NC1C2CCc3ccccc3C21.
What is the InChIKey of 1-[2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-2-oxoethyl]cyclobutane-1-carboxylic acid?
The InChIKey is UCVZWTMPIQRELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c20-14(10-18(17(21)22)8-3-9-18)19-16-13-7-6-11-4-1-2-5-12(11)15(13)16/h1-2,4-5,13,15-16H,3,6-10H2,(H,19,20)(H,21,22).
What are the key properties of 1-[2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-2-oxoethyl]cyclobutane-1-carboxylic acid?
1-[2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-2-oxoethyl]cyclobutane-1-carboxylic acid has a molecular weight of 299.37 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-2-oxoethyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120552283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).