1-[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]cyclopropane-1-carboxylic acid

C13H13NO4 — CID 124636976

IUPAC1-[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CC1)[C@@H]1COc2ccccc21
InChIInChI=1S/C13H13NO4/c15-11(14-13(5-6-13)12(16)17)9-7-18-10-4-2-1-3-8(9)10/h1-4,9H,5-7H2,(H,14,15)(H,16,17)/t9-/m1/s1
InChIKeyCMAJOZZQDKLQQC-SECBINFHSA-N
MW247.25 g/mol
LogP0.90
Rot. Bonds3

About 1-[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]cyclopropane-1-carboxylic acid

1-[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 124636976) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 1-[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]cyclopropane-1-carboxylic acid
PubChem CID124636976
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name1-[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CC1)[C@@H]1COc2ccccc21
InChIInChI=1S/C13H13NO4/c15-11(14-13(5-6-13)12(16)17)9-7-18-10-4-2-1-3-8(9)10/h1-4,9H,5-7H2,(H,14,15)(H,16,17)/t9-/m1/s1
InChIKeyCMAJOZZQDKLQQC-SECBINFHSA-N
XLogP0.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]cyclopropane-1-carboxylic acid
CID 120530483
3-(3,4-dihydro-2H-chromene-4-carbonylamino)oxolane-3-carboxylic acid
CID 64889234
1-(3,4-dihydro-2H-chromene-3-carbonylamino)cyclopropane-1-carboxylic acid
CID 65453008
1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cyclopropane-1-carboxylic acid
CID 66396875
bis(2,3-dihydro-1-benzofuran-3-yl)methanone
CID 174352835
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 80710510
N-[4-(bromomethyl)oxan-4-yl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 106300971
1-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 26009983
methyl (3S)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 95340884
1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cycloheptane-1-carboxylic acid
CID 66396084
3-(2,3-dihydro-1-benzofuran-3-ylcarbamoylamino)oxolane-3-carboxylic acid
CID 64892065
N-[[1-(2,3-dihydro-1-benzofuran-3-carbonylamino)cyclopentyl]methyl]-2,6-dioxopiperidine-4-carboxamide
CID 167983743

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 124636976) is 1-[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]cyclopropane-1-carboxylic acid is O=C(NC1(C(=O)O)CC1)[C@@H]1COc2ccccc21.
What is the InChIKey of 1-[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is CMAJOZZQDKLQQC-SECBINFHSA-N. The full InChI is InChI=1S/C13H13NO4/c15-11(14-13(5-6-13)12(16)17)9-7-18-10-4-2-1-3-8(9)10/h1-4,9H,5-7H2,(H,14,15)(H,16,17)/t9-/m1/s1.
What are the key properties of 1-[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]cyclopropane-1-carboxylic acid?
1-[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 124636976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).