1-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]cyclopropane-1-carboxylic acid

C17H19NO4 — CID 120688386

IUPAC1-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]cyclopropane-1-carboxylic acid
SMILESO=C(CCC(=O)c1ccc2c(c1)CCC2)NC1(C(=O)O)CC1
InChIInChI=1S/C17H19NO4/c19-14(13-5-4-11-2-1-3-12(11)10-13)6-7-15(20)18-17(8-9-17)16(21)22/h4-5,10H,1-3,6-9H2,(H,18,20)(H,21,22)
InChIKeyXFOCIBOZYSWJHB-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.87
Rot. Bonds6

About 1-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]cyclopropane-1-carboxylic acid

1-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 120688386) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 1-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]cyclopropane-1-carboxylic acid
PubChem CID120688386
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name1-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]cyclopropane-1-carboxylic acid
SMILESO=C(CCC(=O)c1ccc2c(c1)CCC2)NC1(C(=O)O)CC1
InChIInChI=1S/C17H19NO4/c19-14(13-5-4-11-2-1-3-12(11)10-13)6-7-15(20)18-17(8-9-17)16(21)22/h4-5,10H,1-3,6-9H2,(H,18,20)(H,21,22)
InChIKeyXFOCIBOZYSWJHB-UHFFFAOYSA-N
XLogP1.87
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

1-(2,3-dihydro-1H-inden-5-yl)-4-phenylbutane-1,4-dione
CID 90371119
N-tert-butyl-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide
CID 94282659
4-(2,3-dihydro-1H-inden-5-yl)-4-oxo-N-prop-2-enylbutanamide
CID 78792080
4-(2,3-dihydro-1H-inden-5-yl)-4-oxo-N-prop-2-ynylbutanamide
CID 30602319
(2S)-2-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 119360111
4-(2,3-dihydro-1H-inden-5-yl)-N-(2-hydroxypropyl)-4-oxobutanamide
CID 78856508
2-[2-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]phenyl]acetic acid
CID 119353174
4-(2,3-dihydro-1H-inden-5-yl)-N-[3-(dimethylamino)propyl]-4-oxobutanamide
CID 94314016
2-[[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]methyl]-2-ethylbutanoic acid
CID 120688866
1-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 81164289
4-(2,3-dihydro-1H-inden-5-yl)-N-[2-(ethylamino)ethyl]-4-oxobutanamide
CID 119505485
N-[(4-chlorophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide
CID 30855920

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]cyclopropane-1-carboxylic acid (CID 120688386) is 1-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]cyclopropane-1-carboxylic acid is O=C(CCC(=O)c1ccc2c(c1)CCC2)NC1(C(=O)O)CC1.
What is the InChIKey of 1-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is XFOCIBOZYSWJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c19-14(13-5-4-11-2-1-3-12(11)10-13)6-7-15(20)18-17(8-9-17)16(21)22/h4-5,10H,1-3,6-9H2,(H,18,20)(H,21,22).
What are the key properties of 1-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]cyclopropane-1-carboxylic acid?
1-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 120688386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).