tert-butyl N-[(3aS,7aR)-4-methyl-7-[(1R,2S)-2-methylcyclopropyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]carbamate

C18H26N2O4 — CID 138464033

IUPACtert-butyl N-[(3aS,7aR)-4-methyl-7-[(1R,2S)-2-methylcyclopropyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]carbamate
SMILESCC1C=CC([C@@H]2C[C@@H]2C)[C@H]2C(=O)N(NC(=O)OC(C)(C)C)C(=O)[C@@H]12
InChIInChI=1S/C18H26N2O4/c1-9-6-7-11(12-8-10(12)2)14-13(9)15(21)20(16(14)22)19-17(23)24-18(3,4)5/h6-7,9-14H,8H2,1-5H3,(H,19,23)/t9?,10-,11?,12+,13-,14+/m0/s1
InChIKeyOEWGVVKROQBVHD-UDWUDOJNSA-N
MW334.42 g/mol
LogP2.51
Rot. Bonds2

About tert-butyl N-[(3aS,7aR)-4-methyl-7-[(1R,2S)-2-methylcyclopropyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]carbamate

tert-butyl N-[(3aS,7aR)-4-methyl-7-[(1R,2S)-2-methylcyclopropyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]carbamate (PubChem CID 138464033) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is tert-butyl N-[(3aS,7aR)-4-methyl-7-[(1R,2S)-2-methylcyclopropyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3aS,7aR)-4-methyl-7-[(1R,2S)-2-methylcyclopropyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]carbamate
PubChem CID138464033
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Nametert-butyl N-[(3aS,7aR)-4-methyl-7-[(1R,2S)-2-methylcyclopropyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]carbamate
SMILESCC1C=CC([C@@H]2C[C@@H]2C)[C@H]2C(=O)N(NC(=O)OC(C)(C)C)C(=O)[C@@H]12
InChIInChI=1S/C18H26N2O4/c1-9-6-7-11(12-8-10(12)2)14-13(9)15(21)20(16(14)22)19-17(23)24-18(3,4)5/h6-7,9-14H,8H2,1-5H3,(H,19,23)/t9?,10-,11?,12+,13-,14+/m0/s1
InChIKeyOEWGVVKROQBVHD-UDWUDOJNSA-N
XLogP2.51
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2R,7R,9S,11R)-3,5-dioxo-4-azapentacyclo[6.3.2.02,6.02,7.09,11]tridec-12-en-4-yl]carbamate
CID 153005730
[(3aR,7aS)-4,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl] tert-butyl carbonate
CID 88906745
methyl (2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopyrrolidine-2-carboxylate
CID 101237918
4-bromo-N-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 98119767
(3aS,4S,7S,7aR)-2,4-dimethyl-7-[(1R,2R)-2-methylcyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10564344
4-chloro-N-[(1S,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 21174208
4-chloro-N-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 7005201
4-chloro-N-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 98044767
N-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-2-naphthalen-1-ylacetamide
CID 124718769
N-[(2R,6S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-2-pyridin-4-ylacetamide
CID 11438688
tert-butyl N-(2-oxo-4,6a-dihydro-3aH-cyclopenta[d][1,3]oxazol-3-yl)carbamate
CID 130003614
methyl 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate
CID 2925250

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3aS,7aR)-4-methyl-7-[(1R,2S)-2-methylcyclopropyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(3aS,7aR)-4-methyl-7-[(1R,2S)-2-methylcyclopropyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]carbamate (CID 138464033) is tert-butyl N-[(3aS,7aR)-4-methyl-7-[(1R,2S)-2-methylcyclopropyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3aS,7aR)-4-methyl-7-[(1R,2S)-2-methylcyclopropyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3aS,7aR)-4-methyl-7-[(1R,2S)-2-methylcyclopropyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]carbamate is CC1C=CC([C@@H]2C[C@@H]2C)[C@H]2C(=O)N(NC(=O)OC(C)(C)C)C(=O)[C@@H]12.
What is the InChIKey of tert-butyl N-[(3aS,7aR)-4-methyl-7-[(1R,2S)-2-methylcyclopropyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]carbamate?
The InChIKey is OEWGVVKROQBVHD-UDWUDOJNSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-9-6-7-11(12-8-10(12)2)14-13(9)15(21)20(16(14)22)19-17(23)24-18(3,4)5/h6-7,9-14H,8H2,1-5H3,(H,19,23)/t9?,10-,11?,12+,13-,14+/m0/s1.
What are the key properties of tert-butyl N-[(3aS,7aR)-4-methyl-7-[(1R,2S)-2-methylcyclopropyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]carbamate?
tert-butyl N-[(3aS,7aR)-4-methyl-7-[(1R,2S)-2-methylcyclopropyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]carbamate has a molecular weight of 334.42 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3aS,7aR)-4-methyl-7-[(1R,2S)-2-methylcyclopropyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]carbamate is sourced from PubChem (CID 138464033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).