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

C16H25NO5 — CID 143887220

IUPACmethyl (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
SMILESCCCC[C@@H]1OC[C@]2(C(=O)OC)N1C(=O)[C@@]1(CCO)C[C@]12C
InChIInChI=1S/C16H25NO5/c1-4-5-6-11-17-12(19)15(7-8-18)9-14(15,2)16(17,10-22-11)13(20)21-3/h11,18H,4-10H2,1-3H3/t11-,14+,15+,16+/m0/s1
InChIKeyLQPXNUJVPQWPSF-AEAUEXCSSA-N
MW311.38 g/mol
LogP1.07
Rot. Bonds6

About 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

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 (PubChem CID 143887220) has the molecular formula C16H25NO5 and a molecular weight of 311.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID143887220
Molecular FormulaC16H25NO5
Molecular Weight311.38 g/mol
Exact Mass311.17
IUPAC Namemethyl (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
SMILESCCCC[C@@H]1OC[C@]2(C(=O)OC)N1C(=O)[C@@]1(CCO)C[C@]12C
InChIInChI=1S/C16H25NO5/c1-4-5-6-11-17-12(19)15(7-8-18)9-14(15,2)16(17,10-22-11)13(20)21-3/h11,18H,4-10H2,1-3H3/t11-,14+,15+,16+/m0/s1
InChIKeyLQPXNUJVPQWPSF-AEAUEXCSSA-N
XLogP1.07
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 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-hydroxy-7-(6-hydroxyhexyl)-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 46884774
methyl (1R,2R,4R,7R)-7-tert-butyl-4-(2-hydroxyethyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate
CID 46703134
methyl (1S,2S,4S,7S)-7-tert-butyl-4-(2-hydroxyethyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate
CID 58500159
methyl (1R,2R,4R,7S)-7-tert-butyl-4-(2-hydroxyethyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate
CID 88259128
methyl (2'S,3R,7S,7aR)-7-hydroxy-2'-(hydroxymethyl)-3,7-dimethyl-5-oxospiro[1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6,1'-cyclopropane]-7a-carboxylate
CID 147510023
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
(3R,7aR)-3-tert-butyl-7a-(1-hydroxycyclohexyl)-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione
CID 11000924
methyl (1S,2S,4S,7S)-7-tert-butyl-4-(3-hydroxypropyl)-2-methyl-5-oxo-3,8-dioxa-6-azatricyclo[4.3.0.02,4]nonane-1-carboxylate
CID 45258409
methyl (3S,6R,7R,7aS)-3-tert-butyl-7-hydroxy-6-(3-hydroxypropyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 45258410

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC[C@@H]1OC[C@]2(C(=O)OC)N1C(=O)[C@@]1(CCO)C[C@]12C.
What is the InChIKey of 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?
The InChIKey is LQPXNUJVPQWPSF-AEAUEXCSSA-N. The full InChI is InChI=1S/C16H25NO5/c1-4-5-6-11-17-12(19)15(7-8-18)9-14(15,2)16(17,10-22-11)13(20)21-3/h11,18H,4-10H2,1-3H3/t11-,14+,15+,16+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 311.38 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143887220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).