[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazol-4-yl]methanone

C17H19N3O4 — CID 124612021

IUPAC[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazol-4-yl]methanone
SMILESNC[C@@H]1CCN(C(=O)c2ncoc2-c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C17H19N3O4/c18-8-11-3-4-20(9-11)17(21)15-16(24-10-19-15)12-1-2-13-14(7-12)23-6-5-22-13/h1-2,7,10-11H,3-6,8-9,18H2/t11-/m0/s1
InChIKeyBEFWIXMEFJMSSM-NSHDSACASA-N
MW329.36 g/mol
LogP1.53
Rot. Bonds3

About [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazol-4-yl]methanone

[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazol-4-yl]methanone (PubChem CID 124612021) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazol-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazol-4-yl]methanone
PubChem CID124612021
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazol-4-yl]methanone
SMILESNC[C@@H]1CCN(C(=O)c2ncoc2-c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C17H19N3O4/c18-8-11-3-4-20(9-11)17(21)15-16(24-10-19-15)12-1-2-13-14(7-12)23-6-5-22-13/h1-2,7,10-11H,3-6,8-9,18H2/t11-/m0/s1
InChIKeyBEFWIXMEFJMSSM-NSHDSACASA-N
XLogP1.53
TPSA90.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazol-4-yl]methanone?
The IUPAC name of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazol-4-yl]methanone (CID 124612021) is [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazol-4-yl]methanone.
What is the SMILES notation for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazol-4-yl]methanone?
The canonical SMILES for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazol-4-yl]methanone is NC[C@@H]1CCN(C(=O)c2ncoc2-c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazol-4-yl]methanone?
The InChIKey is BEFWIXMEFJMSSM-NSHDSACASA-N. The full InChI is InChI=1S/C17H19N3O4/c18-8-11-3-4-20(9-11)17(21)15-16(24-10-19-15)12-1-2-13-14(7-12)23-6-5-22-13/h1-2,7,10-11H,3-6,8-9,18H2/t11-/m0/s1.
What are the key properties of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazol-4-yl]methanone?
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazol-4-yl]methanone has a molecular weight of 329.36 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazol-4-yl]methanone is sourced from PubChem (CID 124612021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).