tert-butyl 4-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]butanoate

C19H27NO4 — CID 158538540

IUPACtert-butyl 4-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]butanoate
SMILESCC(C)(C)OC(=O)CCCc1ccc2c(c1)[C@H]1C[C@@H](N2)[C@H](O)CO1
InChIInChI=1S/C19H27NO4/c1-19(2,3)24-18(22)6-4-5-12-7-8-14-13(9-12)17-10-15(20-14)16(21)11-23-17/h7-9,15-17,20-21H,4-6,10-11H2,1-3H3/t15-,16-,17-/m1/s1
InChIKeyHNBKDHPUTAUVLP-BRWVUGGUSA-N
MW333.43 g/mol
LogP2.97
Rot. Bonds4

About tert-butyl 4-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]butanoate

tert-butyl 4-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]butanoate (PubChem CID 158538540) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl 4-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]butanoate
PubChem CID158538540
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Nametert-butyl 4-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]butanoate
SMILESCC(C)(C)OC(=O)CCCc1ccc2c(c1)[C@H]1C[C@@H](N2)[C@H](O)CO1
InChIInChI=1S/C19H27NO4/c1-19(2,3)24-18(22)6-4-5-12-7-8-14-13(9-12)17-10-15(20-14)16(21)11-23-17/h7-9,15-17,20-21H,4-6,10-11H2,1-3H3/t15-,16-,17-/m1/s1
InChIKeyHNBKDHPUTAUVLP-BRWVUGGUSA-N
XLogP2.97
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]butanoate with MolForge

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Related Compounds

ethyl 3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoate
CID 131974821
3-[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoic acid
CID 131974807
(1S,9S,10S)-4-(2-aminoethyl)-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-ol
CID 130476057
ethyl 2-[[ethyl-[[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]carbamoyl]amino]acetate
CID 146439998
3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]propanamide
CID 130476271
(1R,9R,10S)-4-chloro-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-ol
CID 56654246
tert-butyl 4-[4-(hydroxymethyl)-3-methylphenyl]butanoate
CID 158315004
3-[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide
CID 130476228
methyl 9-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]nonanoate
CID 90307656
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
1-[[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
CID 130476279
tert-butyl 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate
CID 142433320

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]butanoate?
The IUPAC name of tert-butyl 4-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]butanoate (CID 158538540) is tert-butyl 4-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]butanoate.
What is the SMILES notation for tert-butyl 4-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]butanoate?
The canonical SMILES for tert-butyl 4-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]butanoate is CC(C)(C)OC(=O)CCCc1ccc2c(c1)[C@H]1C[C@@H](N2)[C@H](O)CO1.
What is the InChIKey of tert-butyl 4-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]butanoate?
The InChIKey is HNBKDHPUTAUVLP-BRWVUGGUSA-N. The full InChI is InChI=1S/C19H27NO4/c1-19(2,3)24-18(22)6-4-5-12-7-8-14-13(9-12)17-10-15(20-14)16(21)11-23-17/h7-9,15-17,20-21H,4-6,10-11H2,1-3H3/t15-,16-,17-/m1/s1.
What are the key properties of tert-butyl 4-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]butanoate?
tert-butyl 4-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]butanoate has a molecular weight of 333.43 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]butanoate is sourced from PubChem (CID 158538540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).