trans-(1S,2S)-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid

C15H16ClNO5 — CID 125131473

IUPACtrans-(1S,2S)-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]1C(=O)NCCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C15H16ClNO5/c16-11-5-8(6-12-13(11)22-4-3-21-12)1-2-17-14(18)9-7-10(9)15(19)20/h5-6,9-10H,1-4,7H2,(H,17,18)(H,19,20)/t9-,10-/m0/s1
InChIKeyFOSYZZRXKSXPKM-UWVGGRQHSA-N
MW325.75 g/mol
LogP1.49
Rot. Bonds5

About trans-(1S,2S)-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 125131473) has the molecular formula C15H16ClNO5 and a molecular weight of 325.75 g/mol. Its IUPAC name is trans-(1S,2S)-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID125131473
Molecular FormulaC15H16ClNO5
Molecular Weight325.75 g/mol
Exact Mass325.07
IUPAC Nametrans-(1S,2S)-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]1C(=O)NCCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C15H16ClNO5/c16-11-5-8(6-12-13(11)22-4-3-21-12)1-2-17-14(18)9-7-10(9)15(19)20/h5-6,9-10H,1-4,7H2,(H,17,18)(H,19,20)/t9-,10-/m0/s1
InChIKeyFOSYZZRXKSXPKM-UWVGGRQHSA-N
XLogP1.49
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.75
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974635
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]oxane-4-carboxamide
CID 51284088
(2S,4R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 125151147
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-cyclopentylacetamide
CID 24630297
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 18126425
cis-(1S,2R)-2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125153991
(2S,5R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-[(dimethylamino)methyl]oxolane-2-carboxamide
CID 99810082
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119275760
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(methylamino)butanamide
CID 119697998
(2S)-2-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3,3-dimethylbutanamide
CID 119698014
2,4-dichloro-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-fluorobenzamide
CID 24564127
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(cyclobutylmethyl)guanidine
CID 111038222

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (CID 125131473) is trans-(1S,2S)-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid is O=C(O)[C@H]1C[C@@H]1C(=O)NCCc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of trans-(1S,2S)-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is FOSYZZRXKSXPKM-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H16ClNO5/c16-11-5-8(6-12-13(11)22-4-3-21-12)1-2-17-14(18)9-7-10(9)15(19)20/h5-6,9-10H,1-4,7H2,(H,17,18)(H,19,20)/t9-,10-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 325.75 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 125131473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).