tert-butyl N-(5-benzyl-7-methyl-5-azaspiro[2.4]heptan-7-yl)carbamate;tert-butyl N-(5-benzyl-7-methyl-4-oxo-5-azaspiro[2.4]heptan-7-yl)carbamate

C38H54N4O5 — CID 161174693

IUPACtert-butyl N-(5-benzyl-7-methyl-5-azaspiro[2.4]heptan-7-yl)carbamate;tert-butyl N-(5-benzyl-7-methyl-4-oxo-5-azaspiro[2.4]heptan-7-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1(C)CN(Cc2ccccc2)C(=O)C12CC2.CC(C)(C)OC(=O)NC1(C)CN(Cc2ccccc2)CC12CC2
InChIInChI=1S/C19H26N2O3.C19H28N2O2/c1-17(2,3)24-16(23)20-18(4)13-21(15(22)19(18)10-11-19)12-14-8-6-5-7-9-14;1-17(2,3)23-16(22)20-18(4)13-21(14-19(18)10-11-19)12-15-8-6-5-7-9-15/h5-9H,10-13H2,1-4H3,(H,20,23);5-9H,10-14H2,1-4H3,(H,20,22)
InChIKeyURQKEAMMEVVTDF-UHFFFAOYSA-N
MW646.87 g/mol
LogP6.66
Rot. Bonds6

About tert-butyl N-(5-benzyl-7-methyl-5-azaspiro[2.4]heptan-7-yl)carbamate;tert-butyl N-(5-benzyl-7-methyl-4-oxo-5-azaspiro[2.4]heptan-7-yl)carbamate

tert-butyl N-(5-benzyl-7-methyl-5-azaspiro[2.4]heptan-7-yl)carbamate;tert-butyl N-(5-benzyl-7-methyl-4-oxo-5-azaspiro[2.4]heptan-7-yl)carbamate (PubChem CID 161174693) has the molecular formula C38H54N4O5 and a molecular weight of 646.87 g/mol. Its IUPAC name is tert-butyl N-(5-benzyl-7-methyl-5-azaspiro[2.4]heptan-7-yl)carbamate;tert-butyl N-(5-benzyl-7-methyl-4-oxo-5-azaspiro[2.4]heptan-7-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-benzyl-7-methyl-5-azaspiro[2.4]heptan-7-yl)carbamate;tert-butyl N-(5-benzyl-7-methyl-4-oxo-5-azaspiro[2.4]heptan-7-yl)carbamate
PubChem CID161174693
Molecular FormulaC38H54N4O5
Molecular Weight646.87 g/mol
Exact Mass646.41
IUPAC Nametert-butyl N-(5-benzyl-7-methyl-5-azaspiro[2.4]heptan-7-yl)carbamate;tert-butyl N-(5-benzyl-7-methyl-4-oxo-5-azaspiro[2.4]heptan-7-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1(C)CN(Cc2ccccc2)C(=O)C12CC2.CC(C)(C)OC(=O)NC1(C)CN(Cc2ccccc2)CC12CC2
InChIInChI=1S/C19H26N2O3.C19H28N2O2/c1-17(2,3)24-16(23)20-18(4)13-21(15(22)19(18)10-11-19)12-14-8-6-5-7-9-14;1-17(2,3)23-16(22)20-18(4)13-21(14-19(18)10-11-19)12-15-8-6-5-7-9-15/h5-9H,10-13H2,1-4H3,(H,20,23);5-9H,10-14H2,1-4H3,(H,20,22)
InChIKeyURQKEAMMEVVTDF-UHFFFAOYSA-N
XLogP6.66
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.87
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-(5-benzyl-7-methyl-5-azaspiro[2.4]heptan-7-yl)carbamate;tert-butyl N-(5-benzyl-7-methyl-4-oxo-5-azaspiro[2.4]heptan-7-yl)carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-(3-benzyl-5-fluoro-3-azabicyclo[3.1.1]heptan-1-yl)carbamate
CID 139713311
tert-butyl N-(1-benzyl-4-methylpiperidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 139535988
methyl 2-[1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]acetate
CID 164729551
tert-butyl 3-benzyl-1,5-dimethyl-6-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171769821
tert-butyl N-[(3aR,7aR)-2-benzyl-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]carbamate
CID 90406229
methyl (2S)-2-[(3S)-1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-3-yl]propanoate
CID 122223286
tert-butyl 7-benzyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carboxylate
CID 146675367
tert-butyl 7-benzyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490278
tert-butyl N-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]carbamate
CID 59332945
2-[(3R)-3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetic acid
CID 101003349
tert-butyl N-[1-[(3S,4S)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]cyclopropyl]carbamate
CID 15895249
tert-butyl N-[1-[(1-benzyl-3-cyanopyrrolidin-3-yl)carbamoyl]cyclohexyl]carbamate
CID 69415751

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-benzyl-7-methyl-5-azaspiro[2.4]heptan-7-yl)carbamate;tert-butyl N-(5-benzyl-7-methyl-4-oxo-5-azaspiro[2.4]heptan-7-yl)carbamate?
The IUPAC name of tert-butyl N-(5-benzyl-7-methyl-5-azaspiro[2.4]heptan-7-yl)carbamate;tert-butyl N-(5-benzyl-7-methyl-4-oxo-5-azaspiro[2.4]heptan-7-yl)carbamate (CID 161174693) is tert-butyl N-(5-benzyl-7-methyl-5-azaspiro[2.4]heptan-7-yl)carbamate;tert-butyl N-(5-benzyl-7-methyl-4-oxo-5-azaspiro[2.4]heptan-7-yl)carbamate.
What is the SMILES notation for tert-butyl N-(5-benzyl-7-methyl-5-azaspiro[2.4]heptan-7-yl)carbamate;tert-butyl N-(5-benzyl-7-methyl-4-oxo-5-azaspiro[2.4]heptan-7-yl)carbamate?
The canonical SMILES for tert-butyl N-(5-benzyl-7-methyl-5-azaspiro[2.4]heptan-7-yl)carbamate;tert-butyl N-(5-benzyl-7-methyl-4-oxo-5-azaspiro[2.4]heptan-7-yl)carbamate is CC(C)(C)OC(=O)NC1(C)CN(Cc2ccccc2)C(=O)C12CC2.CC(C)(C)OC(=O)NC1(C)CN(Cc2ccccc2)CC12CC2.
What is the InChIKey of tert-butyl N-(5-benzyl-7-methyl-5-azaspiro[2.4]heptan-7-yl)carbamate;tert-butyl N-(5-benzyl-7-methyl-4-oxo-5-azaspiro[2.4]heptan-7-yl)carbamate?
The InChIKey is URQKEAMMEVVTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3.C19H28N2O2/c1-17(2,3)24-16(23)20-18(4)13-21(15(22)19(18)10-11-19)12-14-8-6-5-7-9-14;1-17(2,3)23-16(22)20-18(4)13-21(14-19(18)10-11-19)12-15-8-6-5-7-9-15/h5-9H,10-13H2,1-4H3,(H,20,23);5-9H,10-14H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl N-(5-benzyl-7-methyl-5-azaspiro[2.4]heptan-7-yl)carbamate;tert-butyl N-(5-benzyl-7-methyl-4-oxo-5-azaspiro[2.4]heptan-7-yl)carbamate?
tert-butyl N-(5-benzyl-7-methyl-5-azaspiro[2.4]heptan-7-yl)carbamate;tert-butyl N-(5-benzyl-7-methyl-4-oxo-5-azaspiro[2.4]heptan-7-yl)carbamate has a molecular weight of 646.87 g/mol, XLogP of 6.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-benzyl-7-methyl-5-azaspiro[2.4]heptan-7-yl)carbamate;tert-butyl N-(5-benzyl-7-methyl-4-oxo-5-azaspiro[2.4]heptan-7-yl)carbamate is sourced from PubChem (CID 161174693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).