tert-butyl N-methyl-N-[2-[1-(2-spiro[4.5]decan-8-ylpyrazol-3-yl)ethylamino]ethyl]carbamate

C23H40N4O2 — CID 90463067

IUPACtert-butyl N-methyl-N-[2-[1-(2-spiro[4.5]decan-8-ylpyrazol-3-yl)ethylamino]ethyl]carbamate
SMILESCC(NCCN(C)C(=O)OC(C)(C)C)c1ccnn1C1CCC2(CCCC2)CC1
InChIInChI=1S/C23H40N4O2/c1-18(24-16-17-26(5)21(28)29-22(2,3)4)20-10-15-25-27(20)19-8-13-23(14-9-19)11-6-7-12-23/h10,15,18-19,24H,6-9,11-14,16-17H2,1-5H3
InChIKeyLLVNUGRQQSLCCW-UHFFFAOYSA-N
MW404.60 g/mol
LogP5.08
Rot. Bonds6

About tert-butyl N-methyl-N-[2-[1-(2-spiro[4.5]decan-8-ylpyrazol-3-yl)ethylamino]ethyl]carbamate

tert-butyl N-methyl-N-[2-[1-(2-spiro[4.5]decan-8-ylpyrazol-3-yl)ethylamino]ethyl]carbamate (PubChem CID 90463067) has the molecular formula C23H40N4O2 and a molecular weight of 404.60 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[1-(2-spiro[4.5]decan-8-ylpyrazol-3-yl)ethylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-[1-(2-spiro[4.5]decan-8-ylpyrazol-3-yl)ethylamino]ethyl]carbamate
PubChem CID90463067
Molecular FormulaC23H40N4O2
Molecular Weight404.60 g/mol
Exact Mass404.32
IUPAC Nametert-butyl N-methyl-N-[2-[1-(2-spiro[4.5]decan-8-ylpyrazol-3-yl)ethylamino]ethyl]carbamate
SMILESCC(NCCN(C)C(=O)OC(C)(C)C)c1ccnn1C1CCC2(CCCC2)CC1
InChIInChI=1S/C23H40N4O2/c1-18(24-16-17-26(5)21(28)29-22(2,3)4)20-10-15-25-27(20)19-8-13-23(14-9-19)11-6-7-12-23/h10,15,18-19,24H,6-9,11-14,16-17H2,1-5H3
InChIKeyLLVNUGRQQSLCCW-UHFFFAOYSA-N
XLogP5.08
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

rac-tert-butyl N-((3R,4S)-4-(1-methyl-1H-pyrazol-5-yl)pyrrolidin-3-yl)carbamate
CID 137964589
1-N-methyl-3-(2-spiro[4.5]decan-8-ylpyrazol-3-yl)butane-1,3-diamine;2,2,2-trifluoroacetic acid
CID 90460399
methyl[2-(methylamino)ethyl][(1-[spiro[4.5]decan-8-yl]-1H-pyrazol-5-yl)methyl]amine trifluoroacetate
CID 90460401
tert-butyl 5-[(2S,4R)-4-(trifluoromethyl)piperidin-2-yl]pyrazole-1-carboxylate
CID 135283938
Tert-butyl 5-[4-(trifluoromethyl)piperidin-2-yl]pyrazole-1-carboxylate
CID 135283939
tert-butyl 5-[(2R,4S)-4-(trifluoromethyl)piperidin-2-yl]pyrazole-1-carboxylate
CID 135352264
tert-butyl N-[4-[1-(difluoromethyl)pyrazol-3-yl]cyclohexyl]carbamate
CID 152349577
ethyl 4-{[1-(1-methyl-1H-pyrazol-5-yl)propyl]amino}piperidine-1-carboxylate
CID 50969048
tert-butyl (2-(4-(1-methyl-1H-pyrazol-3-yl)piperidin-1-yl)-2-oxoethyl)carbamate
CID 121021024
Trans-[4-(3,5-Diethyl-pyrazol-1-ylmethyl)-cyclohexyl]-carbamic acid tert-butyl ester
CID 67363805
tert-butyl N-[3-(4-amino-1-methylpyrazol-5-yl)cyclohexyl]carbamate
CID 67437839
Methyl-[2-[methyl-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]amino]ethyl]carbamic acid
CID 90461025

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[1-(2-spiro[4.5]decan-8-ylpyrazol-3-yl)ethylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-[1-(2-spiro[4.5]decan-8-ylpyrazol-3-yl)ethylamino]ethyl]carbamate (CID 90463067) is tert-butyl N-methyl-N-[2-[1-(2-spiro[4.5]decan-8-ylpyrazol-3-yl)ethylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-[1-(2-spiro[4.5]decan-8-ylpyrazol-3-yl)ethylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-[1-(2-spiro[4.5]decan-8-ylpyrazol-3-yl)ethylamino]ethyl]carbamate is CC(NCCN(C)C(=O)OC(C)(C)C)c1ccnn1C1CCC2(CCCC2)CC1.
What is the InChIKey of tert-butyl N-methyl-N-[2-[1-(2-spiro[4.5]decan-8-ylpyrazol-3-yl)ethylamino]ethyl]carbamate?
The InChIKey is LLVNUGRQQSLCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O2/c1-18(24-16-17-26(5)21(28)29-22(2,3)4)20-10-15-25-27(20)19-8-13-23(14-9-19)11-6-7-12-23/h10,15,18-19,24H,6-9,11-14,16-17H2,1-5H3.
What are the key properties of tert-butyl N-methyl-N-[2-[1-(2-spiro[4.5]decan-8-ylpyrazol-3-yl)ethylamino]ethyl]carbamate?
tert-butyl N-methyl-N-[2-[1-(2-spiro[4.5]decan-8-ylpyrazol-3-yl)ethylamino]ethyl]carbamate has a molecular weight of 404.60 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-[1-(2-spiro[4.5]decan-8-ylpyrazol-3-yl)ethylamino]ethyl]carbamate is sourced from PubChem (CID 90463067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).