(2S,4S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide

C18H29N3O4 — CID 67953329

IUPAC(2S,4S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)[C@@H]2C[C@H](O)CN2CC2CCOCC2)on1
InChIInChI=1S/C18H29N3O4/c1-18(2,3)15-9-16(25-20-15)19-17(23)14-8-13(22)11-21(14)10-12-4-6-24-7-5-12/h9,12-14,22H,4-8,10-11H2,1-3H3,(H,19,23)/t13-,14-/m0/s1
InChIKeyDLNMZBVAUMSCEI-KBPBESRZSA-N
MW351.45 g/mol
LogP1.77
Rot. Bonds4

About (2S,4S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide

(2S,4S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 67953329) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is (2S,4S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID67953329
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Name(2S,4S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)[C@@H]2C[C@H](O)CN2CC2CCOCC2)on1
InChIInChI=1S/C18H29N3O4/c1-18(2,3)15-9-16(25-20-15)19-17(23)14-8-13(22)11-21(14)10-12-4-6-24-7-5-12/h9,12-14,22H,4-8,10-11H2,1-3H3,(H,19,23)/t13-,14-/m0/s1
InChIKeyDLNMZBVAUMSCEI-KBPBESRZSA-N
XLogP1.77
TPSA87.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide (CID 67953329) is (2S,4S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide is CC(C)(C)c1cc(NC(=O)[C@@H]2C[C@H](O)CN2CC2CCOCC2)on1.
What is the InChIKey of (2S,4S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is DLNMZBVAUMSCEI-KBPBESRZSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-18(2,3)15-9-16(25-20-15)19-17(23)14-8-13(22)11-21(14)10-12-4-6-24-7-5-12/h9,12-14,22H,4-8,10-11H2,1-3H3,(H,19,23)/t13-,14-/m0/s1.
What are the key properties of (2S,4S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide?
(2S,4S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 351.45 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 67953329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).