[(3aS,4S,7aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindol-4-yl]methylcarbamic acid

C15H24N2O4 — CID 163520354

IUPAC[(3aS,4S,7aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindol-4-yl]methylcarbamic acid
SMILESCC(C)(C)OC(=O)N1C[C@H]2[C@@H](CNC(=O)O)CC=C[C@H]2C1
InChIInChI=1S/C15H24N2O4/c1-15(2,3)21-14(20)17-8-11-6-4-5-10(12(11)9-17)7-16-13(18)19/h4,6,10-12,16H,5,7-9H2,1-3H3,(H,18,19)/t10-,11+,12+/m1/s1
InChIKeyDKHCHQRJUUZLAC-WOPDTQHZSA-N
MW296.37 g/mol
LogP2.31
Rot. Bonds2

About [(3aS,4S,7aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindol-4-yl]methylcarbamic acid

[(3aS,4S,7aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindol-4-yl]methylcarbamic acid (PubChem CID 163520354) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is [(3aS,4S,7aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindol-4-yl]methylcarbamic acid.

Molecular Properties

Compound Name[(3aS,4S,7aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindol-4-yl]methylcarbamic acid
PubChem CID163520354
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name[(3aS,4S,7aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindol-4-yl]methylcarbamic acid
SMILESCC(C)(C)OC(=O)N1C[C@H]2[C@@H](CNC(=O)O)CC=C[C@H]2C1
InChIInChI=1S/C15H24N2O4/c1-15(2,3)21-14(20)17-8-11-6-4-5-10(12(11)9-17)7-16-13(18)19/h4,6,10-12,16H,5,7-9H2,1-3H3,(H,18,19)/t10-,11+,12+/m1/s1
InChIKeyDKHCHQRJUUZLAC-WOPDTQHZSA-N
XLogP2.31
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-carboxyoxy-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate
CID 70301309
tert-butyl 4-(1-amino-2-ethoxy-2-oxoethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate
CID 19365045
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3R)-3-hydroxy-4-(methylaminomethyl)pyrrolidine-1-carboxylate
CID 130204392
tert-butyl (1S,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 98125344
tert-butyl (5R)-6-(ethylaminomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175415692
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 59842033
tert-butyl (1R,5S)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 164877871
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
tert-butyl 6-(2,2-dimethylpropylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238379
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,7aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindol-4-yl]methylcarbamic acid?
The IUPAC name of [(3aS,4S,7aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindol-4-yl]methylcarbamic acid (CID 163520354) is [(3aS,4S,7aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindol-4-yl]methylcarbamic acid.
What is the SMILES notation for [(3aS,4S,7aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindol-4-yl]methylcarbamic acid?
The canonical SMILES for [(3aS,4S,7aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindol-4-yl]methylcarbamic acid is CC(C)(C)OC(=O)N1C[C@H]2[C@@H](CNC(=O)O)CC=C[C@H]2C1.
What is the InChIKey of [(3aS,4S,7aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindol-4-yl]methylcarbamic acid?
The InChIKey is DKHCHQRJUUZLAC-WOPDTQHZSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-15(2,3)21-14(20)17-8-11-6-4-5-10(12(11)9-17)7-16-13(18)19/h4,6,10-12,16H,5,7-9H2,1-3H3,(H,18,19)/t10-,11+,12+/m1/s1.
What are the key properties of [(3aS,4S,7aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindol-4-yl]methylcarbamic acid?
[(3aS,4S,7aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindol-4-yl]methylcarbamic acid has a molecular weight of 296.37 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,7aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindol-4-yl]methylcarbamic acid is sourced from PubChem (CID 163520354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).