tert-butyl 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octane-7-carboxylate

C18H30N2O4 — CID 170756961

IUPACtert-butyl 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CO)C2(C1)CN(C(=O)[C@H]1CC1(C)C)C2
InChIInChI=1S/C18H30N2O4/c1-16(2,3)24-15(23)19-7-12(8-21)18(9-19)10-20(11-18)14(22)13-6-17(13,4)5/h12-13,21H,6-11H2,1-5H3/t12?,13-/m1/s1
InChIKeySVPMIPCMMSXTDU-ZGTCLIOFSA-N
MW338.45 g/mol
LogP1.72
Rot. Bonds2

About tert-butyl 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octane-7-carboxylate

tert-butyl 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octane-7-carboxylate (PubChem CID 170756961) has the molecular formula C18H30N2O4 and a molecular weight of 338.45 g/mol. Its IUPAC name is tert-butyl 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octane-7-carboxylate
PubChem CID170756961
Molecular FormulaC18H30N2O4
Molecular Weight338.45 g/mol
Exact Mass338.22
IUPAC Nametert-butyl 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CO)C2(C1)CN(C(=O)[C@H]1CC1(C)C)C2
InChIInChI=1S/C18H30N2O4/c1-16(2,3)24-15(23)19-7-12(8-21)18(9-19)10-20(11-18)14(22)13-6-17(13,4)5/h12-13,21H,6-11H2,1-5H3/t12?,13-/m1/s1
InChIKeySVPMIPCMMSXTDU-ZGTCLIOFSA-N
XLogP1.72
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octane-7-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-2-(hydroxymethyl)-5-azaspiro[2.3]hexane-5-carboxylate
CID 129408071
tert-butyl 4-(2-hydroxyethyl)-3,3-dimethylpyrrolidine-1-carboxylate
CID 155820839
tert-butyl 3-[5-(hydroxymethyl)-2-oxa-7-azaspiro[3.4]octane-7-carbonyl]-3-methylazetidine-1-carboxylate
CID 155957502
tert-butyl 4-(2-hydroxyethyl)-2-azaspiro[4.4]nonane-2-carboxylate
CID 82379353
tert-butyl (4S)-4-hydroxy-3,3-dimethylpyrrolidine-1-carboxylate
CID 118369273
tert-butyl 5-(hydroxymethyl)-3,3-dimethylpiperazine-1-carboxylate
CID 155215367
tert-butyl 2-amino-5-azaspiro[2.3]hexane-5-carboxylate
CID 83831540
tert-butyl (5R)-7-benzyl-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 155903866
tert-butyl 4-amino-2-azaspiro[4.5]decane-2-carboxylate
CID 82380941
tert-butyl (1R,5R,6R)-6-(hydroxymethyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 90183766
5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-7-carboxylate
CID 134129326
tert-butyl 2-(2,2-dimethylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylate
CID 170755384

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octane-7-carboxylate?
The IUPAC name of tert-butyl 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octane-7-carboxylate (CID 170756961) is tert-butyl 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octane-7-carboxylate is CC(C)(C)OC(=O)N1CC(CO)C2(C1)CN(C(=O)[C@H]1CC1(C)C)C2.
What is the InChIKey of tert-butyl 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octane-7-carboxylate?
The InChIKey is SVPMIPCMMSXTDU-ZGTCLIOFSA-N. The full InChI is InChI=1S/C18H30N2O4/c1-16(2,3)24-15(23)19-7-12(8-21)18(9-19)10-20(11-18)14(22)13-6-17(13,4)5/h12-13,21H,6-11H2,1-5H3/t12?,13-/m1/s1.
What are the key properties of tert-butyl 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octane-7-carboxylate?
tert-butyl 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octane-7-carboxylate has a molecular weight of 338.45 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octane-7-carboxylate is sourced from PubChem (CID 170756961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).