(3R,7aR)-3-tert-butyl-7a-(1-hydroxycyclohexyl)-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione

C16H25NO4 — CID 11000924

IUPAC(3R,7aR)-3-tert-butyl-7a-(1-hydroxycyclohexyl)-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione
SMILESCC(C)(C)[C@H]1OC(=O)[C@]2(C3(O)CCCCC3)CCC(=O)N12
InChIInChI=1S/C16H25NO4/c1-14(2,3)12-17-11(18)7-10-16(17,13(19)21-12)15(20)8-5-4-6-9-15/h12,20H,4-10H2,1-3H3/t12-,16+/m1/s1
InChIKeyNABBDNSUIOGFTL-WBMJQRKESA-N
MW295.38 g/mol
LogP1.97
Rot. Bonds1

About (3R,7aR)-3-tert-butyl-7a-(1-hydroxycyclohexyl)-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione

(3R,7aR)-3-tert-butyl-7a-(1-hydroxycyclohexyl)-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione (PubChem CID 11000924) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is (3R,7aR)-3-tert-butyl-7a-(1-hydroxycyclohexyl)-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione.

Molecular Properties

Compound Name(3R,7aR)-3-tert-butyl-7a-(1-hydroxycyclohexyl)-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione
PubChem CID11000924
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name(3R,7aR)-3-tert-butyl-7a-(1-hydroxycyclohexyl)-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione
SMILESCC(C)(C)[C@H]1OC(=O)[C@]2(C3(O)CCCCC3)CCC(=O)N12
InChIInChI=1S/C16H25NO4/c1-14(2,3)12-17-11(18)7-10-16(17,13(19)21-12)15(20)8-5-4-6-9-15/h12,20H,4-10H2,1-3H3/t12-,16+/m1/s1
InChIKeyNABBDNSUIOGFTL-WBMJQRKESA-N
XLogP1.97
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,7aR)-3-tert-butyl-7a-(1-hydroxycyclohexyl)-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione with MolForge

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Related Compounds

(3R,7aS)-3-tert-butyl-7a-(1-hydroxycyclohexyl)-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione
CID 44427035
methyl (3R,7S,7aR)-3-tert-butyl-7-dec-1-ynyl-7-hydroxy-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 46884693
methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-(6-hydroxyhexyl)-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 46884774
methyl (1R,3R,6S,7R,7aR)-3-tert-butyl-7-hydroxy-1,6,7-trimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 23651092
methyl (1R,3R,7S,7aS)-3-tert-butyl-7-hydroxy-1-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 135029445
3-(3-tert.-Butyl-1(3H)-oxo-dihydropyrrolo[1,2-c]oxazol-7a-yl)-3-hydroxy-butyric acid, methyl ester
CID 597850
methyl (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 57872195
methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 58500157
methyl (3S,6R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 88260190
methyl (3R,7aR)-6-butyl-3-tert-butyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 123356302
methyl (1R,2R,4R,7S)-7-butyl-4-(2-hydroxyethyl)-2-methyl-5-oxo-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate
CID 143887220
2-[(3R,6R,7S,7aS)-3-tert-butyl-7a-methoxycarbonyl-5-oxo-7-propyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl]acetic acid
CID 147734748

Frequently Asked Questions

What is the IUPAC name of (3R,7aR)-3-tert-butyl-7a-(1-hydroxycyclohexyl)-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione?
The IUPAC name of (3R,7aR)-3-tert-butyl-7a-(1-hydroxycyclohexyl)-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione (CID 11000924) is (3R,7aR)-3-tert-butyl-7a-(1-hydroxycyclohexyl)-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione.
What is the SMILES notation for (3R,7aR)-3-tert-butyl-7a-(1-hydroxycyclohexyl)-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione?
The canonical SMILES for (3R,7aR)-3-tert-butyl-7a-(1-hydroxycyclohexyl)-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione is CC(C)(C)[C@H]1OC(=O)[C@]2(C3(O)CCCCC3)CCC(=O)N12.
What is the InChIKey of (3R,7aR)-3-tert-butyl-7a-(1-hydroxycyclohexyl)-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione?
The InChIKey is NABBDNSUIOGFTL-WBMJQRKESA-N. The full InChI is InChI=1S/C16H25NO4/c1-14(2,3)12-17-11(18)7-10-16(17,13(19)21-12)15(20)8-5-4-6-9-15/h12,20H,4-10H2,1-3H3/t12-,16+/m1/s1.
What are the key properties of (3R,7aR)-3-tert-butyl-7a-(1-hydroxycyclohexyl)-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione?
(3R,7aR)-3-tert-butyl-7a-(1-hydroxycyclohexyl)-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione has a molecular weight of 295.38 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aR)-3-tert-butyl-7a-(1-hydroxycyclohexyl)-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione is sourced from PubChem (CID 11000924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).