tert-butyl N-[2-[[(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate

C25H38N2O7 — CID 150540233

IUPACtert-butyl N-[2-[[(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
SMILESCC1=C2C(=C[C@@](C)(CO)[C@@H]2OC(=O)N(C)CCN(C)C(=O)OC(C)(C)C)C(=O)[C@](C)(O)C12CC2
InChIInChI=1S/C25H38N2O7/c1-15-17-16(18(29)24(6,32)25(15)9-10-25)13-23(5,14-28)19(17)33-20(30)26(7)11-12-27(8)21(31)34-22(2,3)4/h13,19,28,32H,9-12,14H2,1-8H3/t19-,23+,24+/m1/s1
InChIKeyIFSGKCQPKQDARU-YGOYIFOWSA-N
MW478.59 g/mol
LogP2.66
Rot. Bonds5

About tert-butyl N-[2-[[(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 150540233) has the molecular formula C25H38N2O7 and a molecular weight of 478.59 g/mol. Its IUPAC name is tert-butyl N-[2-[[(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
PubChem CID150540233
Molecular FormulaC25H38N2O7
Molecular Weight478.59 g/mol
Exact Mass478.27
IUPAC Nametert-butyl N-[2-[[(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
SMILESCC1=C2C(=C[C@@](C)(CO)[C@@H]2OC(=O)N(C)CCN(C)C(=O)OC(C)(C)C)C(=O)[C@](C)(O)C12CC2
InChIInChI=1S/C25H38N2O7/c1-15-17-16(18(29)24(6,32)25(15)9-10-25)13-23(5,14-28)19(17)33-20(30)26(7)11-12-27(8)21(31)34-22(2,3)4/h13,19,28,32H,9-12,14H2,1-8H3/t19-,23+,24+/m1/s1
InChIKeyIFSGKCQPKQDARU-YGOYIFOWSA-N
XLogP2.66
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[[(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate with MolForge

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Related Compounds

[(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate
CID 146658209
[1-[2-[[2-[[2-[(2-azidoacetyl)amino]acetyl]amino]acetyl]-methylamino]ethyl-methylcarbamoyl]oxy-5-hydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl]methyl acetate
CID 177277874
tert-butyl N-methyl-N-[4-(2-methylcyclopropyl)-3-oxobutyl]carbamate
CID 165471531
tert-butyl N-[2-[(4,4-dimethylcyclohexyl)amino]ethyl]-N-methylcarbamate
CID 103698950
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl 2,2-dimethylpropanoate
CID 137320757
N-hydroxy-N-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]acetamide
CID 59164852
1-adamantyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 10947715
tert-butyl N-methyl-N-[2-[methyl-[(2-methyloxiran-2-yl)methyl]amino]ethyl]carbamate
CID 87851835
3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 6991933
tert-butyl N-[2-[benzyl(2-hydroxyethyl)amino]ethyl]-N-methylcarbamate
CID 156839816
tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-N-methylcarbamate
CID 59846673
tert-butyl N-[2-[(5S,6R)-5,6-dihydroxycyclohexen-1-yl]ethyl]-N-methylcarbamate
CID 44549440

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate (CID 150540233) is tert-butyl N-[2-[[(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate is CC1=C2C(=C[C@@](C)(CO)[C@@H]2OC(=O)N(C)CCN(C)C(=O)OC(C)(C)C)C(=O)[C@](C)(O)C12CC2.
What is the InChIKey of tert-butyl N-[2-[[(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
The InChIKey is IFSGKCQPKQDARU-YGOYIFOWSA-N. The full InChI is InChI=1S/C25H38N2O7/c1-15-17-16(18(29)24(6,32)25(15)9-10-25)13-23(5,14-28)19(17)33-20(30)26(7)11-12-27(8)21(31)34-22(2,3)4/h13,19,28,32H,9-12,14H2,1-8H3/t19-,23+,24+/m1/s1.
What are the key properties of tert-butyl N-[2-[[(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 478.59 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 150540233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).