(2S,4R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide

C15H19ClN2O4 — CID 125151147

IUPAC(2S,4R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESO=C(NCCc1cc(Cl)c2c(c1)OCCO2)[C@@H]1C[C@@H](O)CN1
InChIInChI=1S/C15H19ClN2O4/c16-11-5-9(6-13-14(11)22-4-3-21-13)1-2-17-15(20)12-7-10(19)8-18-12/h5-6,10,12,18-19H,1-4,7-8H2,(H,17,20)/t10-,12+/m1/s1
InChIKeyHWDXVOCEGAINAK-PWSUYJOCSA-N
MW326.78 g/mol
LogP0.49
Rot. Bonds4

About (2S,4R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 125151147) has the molecular formula C15H19ClN2O4 and a molecular weight of 326.78 g/mol. Its IUPAC name is (2S,4R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID125151147
Molecular FormulaC15H19ClN2O4
Molecular Weight326.78 g/mol
Exact Mass326.10
IUPAC Name(2S,4R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESO=C(NCCc1cc(Cl)c2c(c1)OCCO2)[C@@H]1C[C@@H](O)CN1
InChIInChI=1S/C15H19ClN2O4/c16-11-5-9(6-13-14(11)22-4-3-21-13)1-2-17-15(20)12-7-10(19)8-18-12/h5-6,10,12,18-19H,1-4,7-8H2,(H,17,20)/t10-,12+/m1/s1
InChIKeyHWDXVOCEGAINAK-PWSUYJOCSA-N
XLogP0.49
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 43120779
trans-(1S,2S)-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131473
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
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
(2R,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 125148120
(2S,4R)-N-[2-(2-chlorophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 125153528
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-cyclopentylacetamide
CID 24630297
(2S,5R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-[(dimethylamino)methyl]oxolane-2-carboxamide
CID 99810082
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]acetamide
CID 98318397
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 18126425
(3aR,7aS)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide
CID 167943199

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 125151147) is (2S,4R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide is O=C(NCCc1cc(Cl)c2c(c1)OCCO2)[C@@H]1C[C@@H](O)CN1.
What is the InChIKey of (2S,4R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is HWDXVOCEGAINAK-PWSUYJOCSA-N. The full InChI is InChI=1S/C15H19ClN2O4/c16-11-5-9(6-13-14(11)22-4-3-21-13)1-2-17-15(20)12-7-10(19)8-18-12/h5-6,10,12,18-19H,1-4,7-8H2,(H,17,20)/t10-,12+/m1/s1.
What are the key properties of (2S,4R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 326.78 g/mol, XLogP of 0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 125151147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).