tert-butyl (3aS,4S)-4-(acetamidomethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate

C16H26N2O3 — CID 54249280

IUPACtert-butyl (3aS,4S)-4-(acetamidomethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate
SMILESCC(=O)NC[C@H]1CC=CC2CN(C(=O)OC(C)(C)C)C[C@H]21
InChIInChI=1S/C16H26N2O3/c1-11(19)17-8-12-6-5-7-13-9-18(10-14(12)13)15(20)21-16(2,3)4/h5,7,12-14H,6,8-10H2,1-4H3,(H,17,19)/t12-,13?,14+/m1/s1
InChIKeyQVPCAUROVNPSAR-YIOYIWSBSA-N
MW294.39 g/mol
LogP2.18
Rot. Bonds2

About tert-butyl (3aS,4S)-4-(acetamidomethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate

tert-butyl (3aS,4S)-4-(acetamidomethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate (PubChem CID 54249280) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is tert-butyl (3aS,4S)-4-(acetamidomethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,4S)-4-(acetamidomethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate
PubChem CID54249280
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Nametert-butyl (3aS,4S)-4-(acetamidomethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate
SMILESCC(=O)NC[C@H]1CC=CC2CN(C(=O)OC(C)(C)C)C[C@H]21
InChIInChI=1S/C16H26N2O3/c1-11(19)17-8-12-6-5-7-13-9-18(10-14(12)13)15(20)21-16(2,3)4/h5,7,12-14H,6,8-10H2,1-4H3,(H,17,19)/t12-,13?,14+/m1/s1
InChIKeyQVPCAUROVNPSAR-YIOYIWSBSA-N
XLogP2.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,4S)-4-(acetamidomethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl (3aS,4S)-4-(acetamidomethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate (CID 54249280) is tert-butyl (3aS,4S)-4-(acetamidomethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aS,4S)-4-(acetamidomethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl (3aS,4S)-4-(acetamidomethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate is CC(=O)NC[C@H]1CC=CC2CN(C(=O)OC(C)(C)C)C[C@H]21.
What is the InChIKey of tert-butyl (3aS,4S)-4-(acetamidomethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate?
The InChIKey is QVPCAUROVNPSAR-YIOYIWSBSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-11(19)17-8-12-6-5-7-13-9-18(10-14(12)13)15(20)21-16(2,3)4/h5,7,12-14H,6,8-10H2,1-4H3,(H,17,19)/t12-,13?,14+/m1/s1.
What are the key properties of tert-butyl (3aS,4S)-4-(acetamidomethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate?
tert-butyl (3aS,4S)-4-(acetamidomethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate has a molecular weight of 294.39 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,4S)-4-(acetamidomethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate is sourced from PubChem (CID 54249280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).