(4aR,6R,9aR)-6-methyl-1-(2-methylpentan-3-yl)-4,4a,5,6,7,9a-hexahydro-3H-cyclohepta[b]pyridin-2-one;tert-butyl formate

C22H39NO3 — CID 170611667

IUPAC(4aR,6R,9aR)-6-methyl-1-(2-methylpentan-3-yl)-4,4a,5,6,7,9a-hexahydro-3H-cyclohepta[b]pyridin-2-one;tert-butyl formate
SMILESCC(C)(C)OC=O.CCC(C(C)C)N1C(=O)CC[C@@H]2C[C@H](C)CC=C[C@@H]21
InChIInChI=1S/C17H29NO.C5H10O2/c1-5-15(12(2)3)18-16-8-6-7-13(4)11-14(16)9-10-17(18)19;1-5(2,3)7-4-6/h6,8,12-16H,5,7,9-11H2,1-4H3;4H,1-3H3/t13-,14-,15?,16+;/m1./s1
InChIKeyURSZXNXZFZVDNR-SVVDVVSESA-N
MW365.56 g/mol
LogP4.97
Rot. Bonds4

About (4aR,6R,9aR)-6-methyl-1-(2-methylpentan-3-yl)-4,4a,5,6,7,9a-hexahydro-3H-cyclohepta[b]pyridin-2-one;tert-butyl formate

(4aR,6R,9aR)-6-methyl-1-(2-methylpentan-3-yl)-4,4a,5,6,7,9a-hexahydro-3H-cyclohepta[b]pyridin-2-one;tert-butyl formate (PubChem CID 170611667) has the molecular formula C22H39NO3 and a molecular weight of 365.56 g/mol. Its IUPAC name is (4aR,6R,9aR)-6-methyl-1-(2-methylpentan-3-yl)-4,4a,5,6,7,9a-hexahydro-3H-cyclohepta[b]pyridin-2-one;tert-butyl formate.

Molecular Properties

Compound Name(4aR,6R,9aR)-6-methyl-1-(2-methylpentan-3-yl)-4,4a,5,6,7,9a-hexahydro-3H-cyclohepta[b]pyridin-2-one;tert-butyl formate
PubChem CID170611667
Molecular FormulaC22H39NO3
Molecular Weight365.56 g/mol
Exact Mass365.29
IUPAC Name(4aR,6R,9aR)-6-methyl-1-(2-methylpentan-3-yl)-4,4a,5,6,7,9a-hexahydro-3H-cyclohepta[b]pyridin-2-one;tert-butyl formate
SMILESCC(C)(C)OC=O.CCC(C(C)C)N1C(=O)CC[C@@H]2C[C@H](C)CC=C[C@@H]21
InChIInChI=1S/C17H29NO.C5H10O2/c1-5-15(12(2)3)18-16-8-6-7-13(4)11-14(16)9-10-17(18)19;1-5(2,3)7-4-6/h6,8,12-16H,5,7,9-11H2,1-4H3;4H,1-3H3/t13-,14-,15?,16+;/m1./s1
InChIKeyURSZXNXZFZVDNR-SVVDVVSESA-N
XLogP4.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.56
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aR,6R,9aR)-6-methyl-1-(2-methylpentan-3-yl)-4,4a,5,6,7,9a-hexahydro-3H-cyclohepta[b]pyridin-2-one;tert-butyl formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6R,9aR)-6-methyl-1-(2-methylpentan-3-yl)-4,4a,5,6,7,9a-hexahydro-3H-cyclohepta[b]pyridin-2-one;tert-butyl formate?
The IUPAC name of (4aR,6R,9aR)-6-methyl-1-(2-methylpentan-3-yl)-4,4a,5,6,7,9a-hexahydro-3H-cyclohepta[b]pyridin-2-one;tert-butyl formate (CID 170611667) is (4aR,6R,9aR)-6-methyl-1-(2-methylpentan-3-yl)-4,4a,5,6,7,9a-hexahydro-3H-cyclohepta[b]pyridin-2-one;tert-butyl formate.
What is the SMILES notation for (4aR,6R,9aR)-6-methyl-1-(2-methylpentan-3-yl)-4,4a,5,6,7,9a-hexahydro-3H-cyclohepta[b]pyridin-2-one;tert-butyl formate?
The canonical SMILES for (4aR,6R,9aR)-6-methyl-1-(2-methylpentan-3-yl)-4,4a,5,6,7,9a-hexahydro-3H-cyclohepta[b]pyridin-2-one;tert-butyl formate is CC(C)(C)OC=O.CCC(C(C)C)N1C(=O)CC[C@@H]2C[C@H](C)CC=C[C@@H]21.
What is the InChIKey of (4aR,6R,9aR)-6-methyl-1-(2-methylpentan-3-yl)-4,4a,5,6,7,9a-hexahydro-3H-cyclohepta[b]pyridin-2-one;tert-butyl formate?
The InChIKey is URSZXNXZFZVDNR-SVVDVVSESA-N. The full InChI is InChI=1S/C17H29NO.C5H10O2/c1-5-15(12(2)3)18-16-8-6-7-13(4)11-14(16)9-10-17(18)19;1-5(2,3)7-4-6/h6,8,12-16H,5,7,9-11H2,1-4H3;4H,1-3H3/t13-,14-,15?,16+;/m1./s1.
What are the key properties of (4aR,6R,9aR)-6-methyl-1-(2-methylpentan-3-yl)-4,4a,5,6,7,9a-hexahydro-3H-cyclohepta[b]pyridin-2-one;tert-butyl formate?
(4aR,6R,9aR)-6-methyl-1-(2-methylpentan-3-yl)-4,4a,5,6,7,9a-hexahydro-3H-cyclohepta[b]pyridin-2-one;tert-butyl formate has a molecular weight of 365.56 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,9aR)-6-methyl-1-(2-methylpentan-3-yl)-4,4a,5,6,7,9a-hexahydro-3H-cyclohepta[b]pyridin-2-one;tert-butyl formate is sourced from PubChem (CID 170611667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).