2-[(3aR,4R,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile

C17H21IN2O2 — CID 90075219

IUPAC2-[(3aR,4R,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](CI)N(Cc1ccccc1)[C@H]2CC#N
InChIInChI=1S/C17H21IN2O2/c1-17(2)21-15-13(8-9-19)20(14(10-18)16(15)22-17)11-12-6-4-3-5-7-12/h3-7,13-16H,8,10-11H2,1-2H3/t13-,14-,15-,16+/m0/s1
InChIKeyMOKGUNLCAOHDHF-YHUYYLMFSA-N
MW412.27 g/mol
LogP3.11
Rot. Bonds4

About 2-[(3aR,4R,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile

2-[(3aR,4R,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile (PubChem CID 90075219) has the molecular formula C17H21IN2O2 and a molecular weight of 412.27 g/mol. Its IUPAC name is 2-[(3aR,4R,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3aR,4R,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile
PubChem CID90075219
Molecular FormulaC17H21IN2O2
Molecular Weight412.27 g/mol
Exact Mass412.06
IUPAC Name2-[(3aR,4R,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](CI)N(Cc1ccccc1)[C@H]2CC#N
InChIInChI=1S/C17H21IN2O2/c1-17(2)21-15-13(8-9-19)20(14(10-18)16(15)22-17)11-12-6-4-3-5-7-12/h3-7,13-16H,8,10-11H2,1-2H3/t13-,14-,15-,16+/m0/s1
InChIKeyMOKGUNLCAOHDHF-YHUYYLMFSA-N
XLogP3.11
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.27
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4R,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile?
The IUPAC name of 2-[(3aR,4R,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile (CID 90075219) is 2-[(3aR,4R,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile.
What is the SMILES notation for 2-[(3aR,4R,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile?
The canonical SMILES for 2-[(3aR,4R,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile is CC1(C)O[C@@H]2[C@H](O1)[C@H](CI)N(Cc1ccccc1)[C@H]2CC#N.
What is the InChIKey of 2-[(3aR,4R,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile?
The InChIKey is MOKGUNLCAOHDHF-YHUYYLMFSA-N. The full InChI is InChI=1S/C17H21IN2O2/c1-17(2)21-15-13(8-9-19)20(14(10-18)16(15)22-17)11-12-6-4-3-5-7-12/h3-7,13-16H,8,10-11H2,1-2H3/t13-,14-,15-,16+/m0/s1.
What are the key properties of 2-[(3aR,4R,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile?
2-[(3aR,4R,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile has a molecular weight of 412.27 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,4R,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile is sourced from PubChem (CID 90075219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).