(3S,7aS)-3-tert-butyl-N-nonyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide

C20H34N2O4 — CID 123259139

IUPAC(3S,7aS)-3-tert-butyl-N-nonyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide
SMILESCCCCCCCCCNC(=O)C1C(=O)[C@@H]2CO[C@@H](C(C)(C)C)N2C1=O
InChIInChI=1S/C20H34N2O4/c1-5-6-7-8-9-10-11-12-21-17(24)15-16(23)14-13-26-19(20(2,3)4)22(14)18(15)25/h14-15,19H,5-13H2,1-4H3,(H,21,24)/t14-,15?,19-/m0/s1
InChIKeyCSYOUJDXNWOKSK-OCGXIWQUSA-N
MW366.50 g/mol
LogP2.65
Rot. Bonds9

About (3S,7aS)-3-tert-butyl-N-nonyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide

(3S,7aS)-3-tert-butyl-N-nonyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide (PubChem CID 123259139) has the molecular formula C20H34N2O4 and a molecular weight of 366.50 g/mol. Its IUPAC name is (3S,7aS)-3-tert-butyl-N-nonyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide.

Molecular Properties

Compound Name(3S,7aS)-3-tert-butyl-N-nonyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide
PubChem CID123259139
Molecular FormulaC20H34N2O4
Molecular Weight366.50 g/mol
Exact Mass366.25
IUPAC Name(3S,7aS)-3-tert-butyl-N-nonyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide
SMILESCCCCCCCCCNC(=O)C1C(=O)[C@@H]2CO[C@@H](C(C)(C)C)N2C1=O
InChIInChI=1S/C20H34N2O4/c1-5-6-7-8-9-10-11-12-21-17(24)15-16(23)14-13-26-19(20(2,3)4)22(14)18(15)25/h14-15,19H,5-13H2,1-4H3,(H,21,24)/t14-,15?,19-/m0/s1
InChIKeyCSYOUJDXNWOKSK-OCGXIWQUSA-N
XLogP2.65
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,7aS)-3-tert-butyl-N-nonyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide with MolForge

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Related Compounds

(3R,7aR)-3-tert-butyl-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide
CID 123228359
(3R,7aR)-N-(1-adamantylmethyl)-3-tert-butyl-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide
CID 123944490
(1R,3R,7aR)-3-tert-butyl-1-methyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide
CID 123983154

Frequently Asked Questions

What is the IUPAC name of (3S,7aS)-3-tert-butyl-N-nonyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide?
The IUPAC name of (3S,7aS)-3-tert-butyl-N-nonyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide (CID 123259139) is (3S,7aS)-3-tert-butyl-N-nonyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide.
What is the SMILES notation for (3S,7aS)-3-tert-butyl-N-nonyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide?
The canonical SMILES for (3S,7aS)-3-tert-butyl-N-nonyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide is CCCCCCCCCNC(=O)C1C(=O)[C@@H]2CO[C@@H](C(C)(C)C)N2C1=O.
What is the InChIKey of (3S,7aS)-3-tert-butyl-N-nonyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide?
The InChIKey is CSYOUJDXNWOKSK-OCGXIWQUSA-N. The full InChI is InChI=1S/C20H34N2O4/c1-5-6-7-8-9-10-11-12-21-17(24)15-16(23)14-13-26-19(20(2,3)4)22(14)18(15)25/h14-15,19H,5-13H2,1-4H3,(H,21,24)/t14-,15?,19-/m0/s1.
What are the key properties of (3S,7aS)-3-tert-butyl-N-nonyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide?
(3S,7aS)-3-tert-butyl-N-nonyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide has a molecular weight of 366.50 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aS)-3-tert-butyl-N-nonyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide is sourced from PubChem (CID 123259139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).