cis-(1S,3R)-3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)cyclopentane-1-carboxylic acid

C15H17NO5 — CID 120676420

IUPACcis-(1S,3R)-3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)cyclopentane-1-carboxylic acid
SMILESO=C(N[C@@H]1CC[C@H](C(=O)O)C1)C1COc2ccccc2O1
InChIInChI=1S/C15H17NO5/c17-14(16-10-6-5-9(7-10)15(18)19)13-8-20-11-3-1-2-4-12(11)21-13/h1-4,9-10,13H,5-8H2,(H,16,17)(H,18,19)/t9-,10+,13?/m0/s1
InChIKeyOKWNKQQMAWWQKW-RGPRDZHESA-N
MW291.30 g/mol
LogP1.20
Rot. Bonds3

About cis-(1S,3R)-3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)cyclopentane-1-carboxylic acid (PubChem CID 120676420) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is cis-(1S,3R)-3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)cyclopentane-1-carboxylic acid
PubChem CID120676420
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Namecis-(1S,3R)-3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)cyclopentane-1-carboxylic acid
SMILESO=C(N[C@@H]1CC[C@H](C(=O)O)C1)C1COc2ccccc2O1
InChIInChI=1S/C15H17NO5/c17-14(16-10-6-5-9(7-10)15(18)19)13-8-20-11-3-1-2-4-12(11)21-13/h1-4,9-10,13H,5-8H2,(H,16,17)(H,18,19)/t9-,10+,13?/m0/s1
InChIKeyOKWNKQQMAWWQKW-RGPRDZHESA-N
XLogP1.20
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)cyclopentane-1-carboxylic acid
CID 66033099
3-(2,3-dihydro-1-benzofuran-2-carbonylamino)cyclopentane-1-carboxylic acid
CID 66032698
N-(2-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 106995349
(3R)-N-cycloheptyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2176720
(3R)-N-cyclooctyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2397752
3-(3,4-dihydro-2H-chromene-3-carbonylamino)cyclopentane-1-carboxylic acid
CID 66030337
(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 159952677
(3S)-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94191023
N-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 62664381
N-[2-(hydroxymethyl)cyclopentyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 103774164
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-oxopropanoic acid
CID 170887001
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)cyclopentane-1-carboxylic acid (CID 120676420) is cis-(1S,3R)-3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)cyclopentane-1-carboxylic acid is O=C(N[C@@H]1CC[C@H](C(=O)O)C1)C1COc2ccccc2O1.
What is the InChIKey of cis-(1S,3R)-3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)cyclopentane-1-carboxylic acid?
The InChIKey is OKWNKQQMAWWQKW-RGPRDZHESA-N. The full InChI is InChI=1S/C15H17NO5/c17-14(16-10-6-5-9(7-10)15(18)19)13-8-20-11-3-1-2-4-12(11)21-13/h1-4,9-10,13H,5-8H2,(H,16,17)(H,18,19)/t9-,10+,13?/m0/s1.
What are the key properties of cis-(1S,3R)-3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)cyclopentane-1-carboxylic acid has a molecular weight of 291.30 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120676420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).