(3aR,4S,6R,6aS)-4-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;(1R,2S,3R,5S)-3-amino-5-isocyanocyclopentane-1,2-diol;tert-butyl N-[(3aR,4S,6R,6aS)-4-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;dichloromethane

C30H48Cl2N6O8 — CID 159447649

About (3aR,4S,6R,6aS)-4-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;(1R,2S,3R,5S)-3-amino-5-isocyanocyclopentane-1,2-diol;tert-butyl N-[(3aR,4S,6R,6aS)-4-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;dichloromethane

(3aR,4S,6R,6aS)-4-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;(1R,2S,3R,5S)-3-amino-5-isocyanocyclopentane-1,2-diol;tert-butyl N-[(3aR,4S,6R,6aS)-4-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;dichloromethane (PubChem CID 159447649) has the molecular formula C30H48Cl2N6O8 and a molecular weight of 691.65 g/mol. Its IUPAC name is (3aR,4S,6R,6aS)-4-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;(1R,2S,3R,5S)-3-amino-5-isocyanocyclopentane-1,2-diol;tert-butyl N-[(3aR,4S,6R,6aS)-4-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;dichloromethane.

Molecular Properties

• Compound Name: (3aR,4S,6R,6aS)-4-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;(1R,2S,3R,5S)-3-amino-5-isocyanocyclopentane-1,2-diol;tert-butyl N-[(3aR,4S,6R,6aS)-4-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;dichloromethane
• PubChem CID: 159447649
• Molecular Formula: C30H48Cl2N6O8
• Molecular Weight: 691.65 g/mol
• Exact Mass: 690.29
• IUPAC Name: (3aR,4S,6R,6aS)-4-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;(1R,2S,3R,5S)-3-amino-5-isocyanocyclopentane-1,2-diol;tert-butyl N-[(3aR,4S,6R,6aS)-4-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;dichloromethane
• SMILES: ClCCl.[C-]#[N+][C@H]1C[C@@H](N)[C@@H]2OC(C)(C)O[C@@H]21.[C-]#[N+][C@H]1C[C@@H](N)[C@H](O)[C@@H]1O.[C-]#[N+][C@H]1C[C@@H](NC(=O)OC(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]21
• InChI: InChI=1S/C14H22N2O4.C9H14N2O2.C6H10N2O2.CH2Cl2/c1-13(2,3)20-12(17)16-9-7-8(15-6)10-11(9)19-14(4,5)18-10;1-9(2)12-7-5(10)4-6(11-3)8(7)13-9;1-8-4-2-3(7)5(9)6(4)10;2-1-3/h8-11H,7H2,1-5H3,(H,16,17);5-8H,4,10H2,1-2H3;3-6,9-10H,2,7H2;1H2/t8-,9+,10+,11-;5-,6+,7+,8-;3-,4+,5+,6-;/m011./s1
• InChIKey: LSYPLCVIXKRTIZ-UKKAHFIRSA-N
• XLogP: 2.77
• TPSA: 180.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.65
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6R,6aS)-4-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;(1R,2S,3R,5S)-3-amino-5-isocyanocyclopentane-1,2-diol;tert-butyl N-[(3aR,4S,6R,6aS)-4-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;dichloromethane?

The IUPAC name of (3aR,4S,6R,6aS)-4-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;(1R,2S,3R,5S)-3-amino-5-isocyanocyclopentane-1,2-diol;tert-butyl N-[(3aR,4S,6R,6aS)-4-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;dichloromethane (CID 159447649) is (3aR,4S,6R,6aS)-4-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;(1R,2S,3R,5S)-3-amino-5-isocyanocyclopentane-1,2-diol;tert-butyl N-[(3aR,4S,6R,6aS)-4-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;dichloromethane.

What is the SMILES notation for (3aR,4S,6R,6aS)-4-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;(1R,2S,3R,5S)-3-amino-5-isocyanocyclopentane-1,2-diol;tert-butyl N-[(3aR,4S,6R,6aS)-4-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;dichloromethane?

The canonical SMILES for (3aR,4S,6R,6aS)-4-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;(1R,2S,3R,5S)-3-amino-5-isocyanocyclopentane-1,2-diol;tert-butyl N-[(3aR,4S,6R,6aS)-4-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;dichloromethane is ClCCl.[C-]#[N+][C@H]1C[C@@H](N)[C@@H]2OC(C)(C)O[C@@H]21.[C-]#[N+][C@H]1C[C@@H](N)[C@H](O)[C@@H]1O.[C-]#[N+][C@H]1C[C@@H](NC(=O)OC(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]21.

What is the InChIKey of (3aR,4S,6R,6aS)-4-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;(1R,2S,3R,5S)-3-amino-5-isocyanocyclopentane-1,2-diol;tert-butyl N-[(3aR,4S,6R,6aS)-4-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;dichloromethane?

The InChIKey is LSYPLCVIXKRTIZ-UKKAHFIRSA-N. The full InChI is InChI=1S/C14H22N2O4.C9H14N2O2.C6H10N2O2.CH2Cl2/c1-13(2,3)20-12(17)16-9-7-8(15-6)10-11(9)19-14(4,5)18-10;1-9(2)12-7-5(10)4-6(11-3)8(7)13-9;1-8-4-2-3(7)5(9)6(4)10;2-1-3/h8-11H,7H2,1-5H3,(H,16,17);5-8H,4,10H2,1-2H3;3-6,9-10H,2,7H2;1H2/t8-,9+,10+,11-;5-,6+,7+,8-;3-,4+,5+,6-;/m011./s1.

What are the key properties of (3aR,4S,6R,6aS)-4-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;(1R,2S,3R,5S)-3-amino-5-isocyanocyclopentane-1,2-diol;tert-butyl N-[(3aR,4S,6R,6aS)-4-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;dichloromethane?

(3aR,4S,6R,6aS)-4-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;(1R,2S,3R,5S)-3-amino-5-isocyanocyclopentane-1,2-diol;tert-butyl N-[(3aR,4S,6R,6aS)-4-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;dichloromethane has a molecular weight of 691.65 g/mol, XLogP of 2.77, 1 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,6R,6aS)-4-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;(1R,2S,3R,5S)-3-amino-5-isocyanocyclopentane-1,2-diol;tert-butyl N-[(3aR,4S,6R,6aS)-4-isocyano-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;dichloromethane is sourced from PubChem (CID 159447649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).