cis-(1S,2R)-2-(1,3-dihydroisoindole-2-carbonyl)cyclopropane-1-carboxylic acid

C13H13NO3 — CID 94373189

IUPACcis-(1S,2R)-2-(1,3-dihydroisoindole-2-carbonyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H]1C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C13H13NO3/c15-12(10-5-11(10)13(16)17)14-6-8-3-1-2-4-9(8)7-14/h1-4,10-11H,5-7H2,(H,16,17)/t10-,11+/m1/s1
InChIKeyFECVBULPMRJBKV-MNOVXSKESA-N
MW231.25 g/mol
LogP1.25
Rot. Bonds2

About cis-(1S,2R)-2-(1,3-dihydroisoindole-2-carbonyl)cyclopropane-1-carboxylic acid

cis-(1S,2R)-2-(1,3-dihydroisoindole-2-carbonyl)cyclopropane-1-carboxylic acid (PubChem CID 94373189) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is cis-(1S,2R)-2-(1,3-dihydroisoindole-2-carbonyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-(1,3-dihydroisoindole-2-carbonyl)cyclopropane-1-carboxylic acid
PubChem CID94373189
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Namecis-(1S,2R)-2-(1,3-dihydroisoindole-2-carbonyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H]1C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C13H13NO3/c15-12(10-5-11(10)13(16)17)14-6-8-3-1-2-4-9(8)7-14/h1-4,10-11H,5-7H2,(H,16,17)/t10-,11+/m1/s1
InChIKeyFECVBULPMRJBKV-MNOVXSKESA-N
XLogP1.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1S,2R)-2-(5,7-dihydrobenzo[d][2]benzazepine-6-carbonyl)cyclopropane-1-carboxylic acid
CID 129467480
cis-(1S,2R)-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)cyclopropane-1-carboxylic acid
CID 114092405
(2-aminocyclopropyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 114999401
1,3-dihydroisoindol-2-yl-(2-hydroxycyclopentyl)methanone
CID 110015718
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
CID 4688630
trans-(1R,2R)-2-(2,3-dihydroindole-1-carbonyl)cyclopropane-1-carboxylic acid
CID 7101559
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methyl-N-phenylcyclopropane-1-carboxamide
CID 109137496
2-(7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid
CID 54876371
2-(2,5-dihydropyrrole-1-carbonyl)cyclopropane-1-carboxylic acid
CID 131160531
(1R,2S,3R,4S)-3-(1,3-dihydroisoindole-2-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 177378822
cis-(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 93311514
cis-(1R,2S)-2-[(3R)-3-benzylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 125131885

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(1,3-dihydroisoindole-2-carbonyl)cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-(1,3-dihydroisoindole-2-carbonyl)cyclopropane-1-carboxylic acid (CID 94373189) is cis-(1S,2R)-2-(1,3-dihydroisoindole-2-carbonyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-(1,3-dihydroisoindole-2-carbonyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-(1,3-dihydroisoindole-2-carbonyl)cyclopropane-1-carboxylic acid is O=C(O)[C@H]1C[C@H]1C(=O)N1Cc2ccccc2C1.
What is the InChIKey of cis-(1S,2R)-2-(1,3-dihydroisoindole-2-carbonyl)cyclopropane-1-carboxylic acid?
The InChIKey is FECVBULPMRJBKV-MNOVXSKESA-N. The full InChI is InChI=1S/C13H13NO3/c15-12(10-5-11(10)13(16)17)14-6-8-3-1-2-4-9(8)7-14/h1-4,10-11H,5-7H2,(H,16,17)/t10-,11+/m1/s1.
What are the key properties of cis-(1S,2R)-2-(1,3-dihydroisoindole-2-carbonyl)cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-(1,3-dihydroisoindole-2-carbonyl)cyclopropane-1-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(1,3-dihydroisoindole-2-carbonyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 94373189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).