(2S)-2-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]-N-hydroxyhexanamide

C18H23N3O4 — CID 44570610

IUPAC(2S)-2-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]-N-hydroxyhexanamide
SMILESCCCC[C@H](C(=O)NO)C(=O)N1CCC[C@H]1c1nc2ccccc2o1
InChIInChI=1S/C18H23N3O4/c1-2-3-7-12(16(22)20-24)18(23)21-11-6-9-14(21)17-19-13-8-4-5-10-15(13)25-17/h4-5,8,10,12,14,24H,2-3,6-7,9,11H2,1H3,(H,20,22)/t12-,14+/m1/s1
InChIKeyBDPQRVOASIZZQP-OCCSQVGLSA-N
MW345.40 g/mol
LogP2.80
Rot. Bonds6

About (2S)-2-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]-N-hydroxyhexanamide

(2S)-2-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]-N-hydroxyhexanamide (PubChem CID 44570610) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is (2S)-2-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]-N-hydroxyhexanamide.

Molecular Properties

Compound Name(2S)-2-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]-N-hydroxyhexanamide
PubChem CID44570610
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name(2S)-2-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]-N-hydroxyhexanamide
SMILESCCCC[C@H](C(=O)NO)C(=O)N1CCC[C@H]1c1nc2ccccc2o1
InChIInChI=1S/C18H23N3O4/c1-2-3-7-12(16(22)20-24)18(23)21-11-6-9-14(21)17-19-13-8-4-5-10-15(13)25-17/h4-5,8,10,12,14,24H,2-3,6-7,9,11H2,1H3,(H,20,22)/t12-,14+/m1/s1
InChIKeyBDPQRVOASIZZQP-OCCSQVGLSA-N
XLogP2.80
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]-N-hydroxyhexanamide?
The IUPAC name of (2S)-2-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]-N-hydroxyhexanamide (CID 44570610) is (2S)-2-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]-N-hydroxyhexanamide.
What is the SMILES notation for (2S)-2-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]-N-hydroxyhexanamide?
The canonical SMILES for (2S)-2-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]-N-hydroxyhexanamide is CCCC[C@H](C(=O)NO)C(=O)N1CCC[C@H]1c1nc2ccccc2o1.
What is the InChIKey of (2S)-2-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]-N-hydroxyhexanamide?
The InChIKey is BDPQRVOASIZZQP-OCCSQVGLSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-2-3-7-12(16(22)20-24)18(23)21-11-6-9-14(21)17-19-13-8-4-5-10-15(13)25-17/h4-5,8,10,12,14,24H,2-3,6-7,9,11H2,1H3,(H,20,22)/t12-,14+/m1/s1.
What are the key properties of (2S)-2-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]-N-hydroxyhexanamide?
(2S)-2-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]-N-hydroxyhexanamide has a molecular weight of 345.40 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]-N-hydroxyhexanamide is sourced from PubChem (CID 44570610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).