tert-butyl (5R,8S)-2,2-dimethyl-8-(1-methylpyrrol-2-yl)-3-oxa-1-azaspiro[4.4]nonane-1-carboxylate

C19H30N2O3 — CID 102428805

IUPACtert-butyl (5R,8S)-2,2-dimethyl-8-(1-methylpyrrol-2-yl)-3-oxa-1-azaspiro[4.4]nonane-1-carboxylate
SMILESCn1cccc1[C@H]1CC[C@]2(COC(C)(C)N2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H30N2O3/c1-17(2,3)24-16(22)21-18(4,5)23-13-19(21)10-9-14(12-19)15-8-7-11-20(15)6/h7-8,11,14H,9-10,12-13H2,1-6H3/t14-,19+/m0/s1
InChIKeyDIQORYCDNLOHCX-IFXJQAMLSA-N
MW334.46 g/mol
LogP4.03
Rot. Bonds1

About tert-butyl (5R,8S)-2,2-dimethyl-8-(1-methylpyrrol-2-yl)-3-oxa-1-azaspiro[4.4]nonane-1-carboxylate

tert-butyl (5R,8S)-2,2-dimethyl-8-(1-methylpyrrol-2-yl)-3-oxa-1-azaspiro[4.4]nonane-1-carboxylate (PubChem CID 102428805) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is tert-butyl (5R,8S)-2,2-dimethyl-8-(1-methylpyrrol-2-yl)-3-oxa-1-azaspiro[4.4]nonane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R,8S)-2,2-dimethyl-8-(1-methylpyrrol-2-yl)-3-oxa-1-azaspiro[4.4]nonane-1-carboxylate
PubChem CID102428805
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Nametert-butyl (5R,8S)-2,2-dimethyl-8-(1-methylpyrrol-2-yl)-3-oxa-1-azaspiro[4.4]nonane-1-carboxylate
SMILESCn1cccc1[C@H]1CC[C@]2(COC(C)(C)N2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H30N2O3/c1-17(2,3)24-16(22)21-18(4,5)23-13-19(21)10-9-14(12-19)15-8-7-11-20(15)6/h7-8,11,14H,9-10,12-13H2,1-6H3/t14-,19+/m0/s1
InChIKeyDIQORYCDNLOHCX-IFXJQAMLSA-N
XLogP4.03
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R,8S)-2,2-dimethyl-8-(1-methylpyrrol-2-yl)-3-oxa-1-azaspiro[4.4]nonane-1-carboxylate?
The IUPAC name of tert-butyl (5R,8S)-2,2-dimethyl-8-(1-methylpyrrol-2-yl)-3-oxa-1-azaspiro[4.4]nonane-1-carboxylate (CID 102428805) is tert-butyl (5R,8S)-2,2-dimethyl-8-(1-methylpyrrol-2-yl)-3-oxa-1-azaspiro[4.4]nonane-1-carboxylate.
What is the SMILES notation for tert-butyl (5R,8S)-2,2-dimethyl-8-(1-methylpyrrol-2-yl)-3-oxa-1-azaspiro[4.4]nonane-1-carboxylate?
The canonical SMILES for tert-butyl (5R,8S)-2,2-dimethyl-8-(1-methylpyrrol-2-yl)-3-oxa-1-azaspiro[4.4]nonane-1-carboxylate is Cn1cccc1[C@H]1CC[C@]2(COC(C)(C)N2C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (5R,8S)-2,2-dimethyl-8-(1-methylpyrrol-2-yl)-3-oxa-1-azaspiro[4.4]nonane-1-carboxylate?
The InChIKey is DIQORYCDNLOHCX-IFXJQAMLSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-17(2,3)24-16(22)21-18(4,5)23-13-19(21)10-9-14(12-19)15-8-7-11-20(15)6/h7-8,11,14H,9-10,12-13H2,1-6H3/t14-,19+/m0/s1.
What are the key properties of tert-butyl (5R,8S)-2,2-dimethyl-8-(1-methylpyrrol-2-yl)-3-oxa-1-azaspiro[4.4]nonane-1-carboxylate?
tert-butyl (5R,8S)-2,2-dimethyl-8-(1-methylpyrrol-2-yl)-3-oxa-1-azaspiro[4.4]nonane-1-carboxylate has a molecular weight of 334.46 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R,8S)-2,2-dimethyl-8-(1-methylpyrrol-2-yl)-3-oxa-1-azaspiro[4.4]nonane-1-carboxylate is sourced from PubChem (CID 102428805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).