tert-butyl (1S,2R,4S,6S,7R)-4-[(1S)-1-hydroxybut-3-enyl]-7,10,10-trimethyl-3-oxa-5-azatricyclo[5.2.1.02,6]decane-5-carboxylate

C20H33NO4 — CID 10959092

IUPACtert-butyl (1S,2R,4S,6S,7R)-4-[(1S)-1-hydroxybut-3-enyl]-7,10,10-trimethyl-3-oxa-5-azatricyclo[5.2.1.02,6]decane-5-carboxylate
SMILESC=CC[C@H](O)[C@@H]1O[C@@H]2[C@H]3CC[C@@](C)([C@@H]2N1C(=O)OC(C)(C)C)C3(C)C
InChIInChI=1S/C20H33NO4/c1-8-9-13(22)16-21(17(23)25-18(2,3)4)15-14(24-16)12-10-11-20(15,7)19(12,5)6/h8,12-16,22H,1,9-11H2,2-7H3/t12-,13+,14-,15-,16+,20+/m1/s1
InChIKeySMVWFRGDKLXIBN-WWAUJOCVSA-N
MW351.49 g/mol
LogP3.71
Rot. Bonds3

About tert-butyl (1S,2R,4S,6S,7R)-4-[(1S)-1-hydroxybut-3-enyl]-7,10,10-trimethyl-3-oxa-5-azatricyclo[5.2.1.02,6]decane-5-carboxylate

tert-butyl (1S,2R,4S,6S,7R)-4-[(1S)-1-hydroxybut-3-enyl]-7,10,10-trimethyl-3-oxa-5-azatricyclo[5.2.1.02,6]decane-5-carboxylate (PubChem CID 10959092) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is tert-butyl (1S,2R,4S,6S,7R)-4-[(1S)-1-hydroxybut-3-enyl]-7,10,10-trimethyl-3-oxa-5-azatricyclo[5.2.1.02,6]decane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2R,4S,6S,7R)-4-[(1S)-1-hydroxybut-3-enyl]-7,10,10-trimethyl-3-oxa-5-azatricyclo[5.2.1.02,6]decane-5-carboxylate
PubChem CID10959092
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Nametert-butyl (1S,2R,4S,6S,7R)-4-[(1S)-1-hydroxybut-3-enyl]-7,10,10-trimethyl-3-oxa-5-azatricyclo[5.2.1.02,6]decane-5-carboxylate
SMILESC=CC[C@H](O)[C@@H]1O[C@@H]2[C@H]3CC[C@@](C)([C@@H]2N1C(=O)OC(C)(C)C)C3(C)C
InChIInChI=1S/C20H33NO4/c1-8-9-13(22)16-21(17(23)25-18(2,3)4)15-14(24-16)12-10-11-20(15,7)19(12,5)6/h8,12-16,22H,1,9-11H2,2-7H3/t12-,13+,14-,15-,16+,20+/m1/s1
InChIKeySMVWFRGDKLXIBN-WWAUJOCVSA-N
XLogP3.71
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl (1S,2R,4S,6S,7R)-4-[(1S)-1-hydroxybut-3-enyl]-7,10,10-trimethyl-3-oxa-5-azatricyclo[5.2.1.02,6]decane-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2R,4S,6S,7R)-4-[(1S)-1-hydroxybut-3-enyl]-7,10,10-trimethyl-3-oxa-5-azatricyclo[5.2.1.02,6]decane-5-carboxylate?
The IUPAC name of tert-butyl (1S,2R,4S,6S,7R)-4-[(1S)-1-hydroxybut-3-enyl]-7,10,10-trimethyl-3-oxa-5-azatricyclo[5.2.1.02,6]decane-5-carboxylate (CID 10959092) is tert-butyl (1S,2R,4S,6S,7R)-4-[(1S)-1-hydroxybut-3-enyl]-7,10,10-trimethyl-3-oxa-5-azatricyclo[5.2.1.02,6]decane-5-carboxylate.
What is the SMILES notation for tert-butyl (1S,2R,4S,6S,7R)-4-[(1S)-1-hydroxybut-3-enyl]-7,10,10-trimethyl-3-oxa-5-azatricyclo[5.2.1.02,6]decane-5-carboxylate?
The canonical SMILES for tert-butyl (1S,2R,4S,6S,7R)-4-[(1S)-1-hydroxybut-3-enyl]-7,10,10-trimethyl-3-oxa-5-azatricyclo[5.2.1.02,6]decane-5-carboxylate is C=CC[C@H](O)[C@@H]1O[C@@H]2[C@H]3CC[C@@](C)([C@@H]2N1C(=O)OC(C)(C)C)C3(C)C.
What is the InChIKey of tert-butyl (1S,2R,4S,6S,7R)-4-[(1S)-1-hydroxybut-3-enyl]-7,10,10-trimethyl-3-oxa-5-azatricyclo[5.2.1.02,6]decane-5-carboxylate?
The InChIKey is SMVWFRGDKLXIBN-WWAUJOCVSA-N. The full InChI is InChI=1S/C20H33NO4/c1-8-9-13(22)16-21(17(23)25-18(2,3)4)15-14(24-16)12-10-11-20(15,7)19(12,5)6/h8,12-16,22H,1,9-11H2,2-7H3/t12-,13+,14-,15-,16+,20+/m1/s1.
What are the key properties of tert-butyl (1S,2R,4S,6S,7R)-4-[(1S)-1-hydroxybut-3-enyl]-7,10,10-trimethyl-3-oxa-5-azatricyclo[5.2.1.02,6]decane-5-carboxylate?
tert-butyl (1S,2R,4S,6S,7R)-4-[(1S)-1-hydroxybut-3-enyl]-7,10,10-trimethyl-3-oxa-5-azatricyclo[5.2.1.02,6]decane-5-carboxylate has a molecular weight of 351.49 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2R,4S,6S,7R)-4-[(1S)-1-hydroxybut-3-enyl]-7,10,10-trimethyl-3-oxa-5-azatricyclo[5.2.1.02,6]decane-5-carboxylate is sourced from PubChem (CID 10959092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).