(3S)-N-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]-3-hydroxypyrrolidine-1-carboxamide

C17H23N3O3 — CID 71992250

IUPAC(3S)-N-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]-3-hydroxypyrrolidine-1-carboxamide
SMILESCC(C)(C)Cc1nc2cc(NC(=O)N3CC[C@H](O)C3)ccc2o1
InChIInChI=1S/C17H23N3O3/c1-17(2,3)9-15-19-13-8-11(4-5-14(13)23-15)18-16(22)20-7-6-12(21)10-20/h4-5,8,12,21H,6-7,9-10H2,1-3H3,(H,18,22)/t12-/m0/s1
InChIKeyBOMUNEFBSYCYIF-LBPRGKRZSA-N
MW317.39 g/mol
LogP3.01
Rot. Bonds2

About (3S)-N-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]-3-hydroxypyrrolidine-1-carboxamide

(3S)-N-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]-3-hydroxypyrrolidine-1-carboxamide (PubChem CID 71992250) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is (3S)-N-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]-3-hydroxypyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]-3-hydroxypyrrolidine-1-carboxamide
PubChem CID71992250
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name(3S)-N-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]-3-hydroxypyrrolidine-1-carboxamide
SMILESCC(C)(C)Cc1nc2cc(NC(=O)N3CC[C@H](O)C3)ccc2o1
InChIInChI=1S/C17H23N3O3/c1-17(2,3)9-15-19-13-8-11(4-5-14(13)23-15)18-16(22)20-7-6-12(21)10-20/h4-5,8,12,21H,6-7,9-10H2,1-3H3,(H,18,22)/t12-/m0/s1
InChIKeyBOMUNEFBSYCYIF-LBPRGKRZSA-N
XLogP3.01
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]-3-hydroxypyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]-3-hydroxypyrrolidine-1-carboxamide (CID 71992250) is (3S)-N-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]-3-hydroxypyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]-3-hydroxypyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]-3-hydroxypyrrolidine-1-carboxamide is CC(C)(C)Cc1nc2cc(NC(=O)N3CC[C@H](O)C3)ccc2o1.
What is the InChIKey of (3S)-N-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]-3-hydroxypyrrolidine-1-carboxamide?
The InChIKey is BOMUNEFBSYCYIF-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-17(2,3)9-15-19-13-8-11(4-5-14(13)23-15)18-16(22)20-7-6-12(21)10-20/h4-5,8,12,21H,6-7,9-10H2,1-3H3,(H,18,22)/t12-/m0/s1.
What are the key properties of (3S)-N-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]-3-hydroxypyrrolidine-1-carboxamide?
(3S)-N-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]-3-hydroxypyrrolidine-1-carboxamide has a molecular weight of 317.39 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]-3-hydroxypyrrolidine-1-carboxamide is sourced from PubChem (CID 71992250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).