N-[(3aR,4S,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]pyridin-2-amine

C20H32N2O3Si — CID 166449194

IUPACN-[(3aR,4S,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]pyridin-2-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1ccccn1)C=C[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H32N2O3Si/c1-19(2,3)26(6,7)25-15-12-11-14(22-16-10-8-9-13-21-16)17-18(15)24-20(4,5)23-17/h8-15,17-18H,1-7H3,(H,21,22)/t14-,15+,17+,18-/m0/s1
InChIKeyHSUJWCZNLFBJTI-IDCNUPLLSA-N
MW376.57 g/mol
LogP4.34
Rot. Bonds4

About N-[(3aR,4S,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]pyridin-2-amine

N-[(3aR,4S,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]pyridin-2-amine (PubChem CID 166449194) has the molecular formula C20H32N2O3Si and a molecular weight of 376.57 g/mol. Its IUPAC name is N-[(3aR,4S,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-[(3aR,4S,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]pyridin-2-amine
PubChem CID166449194
Molecular FormulaC20H32N2O3Si
Molecular Weight376.57 g/mol
Exact Mass376.22
IUPAC NameN-[(3aR,4S,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]pyridin-2-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1ccccn1)C=C[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H32N2O3Si/c1-19(2,3)26(6,7)25-15-12-11-14(22-16-10-8-9-13-21-16)17-18(15)24-20(4,5)23-17/h8-15,17-18H,1-7H3,(H,21,22)/t14-,15+,17+,18-/m0/s1
InChIKeyHSUJWCZNLFBJTI-IDCNUPLLSA-N
XLogP4.34
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.57
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4S,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]pyridin-2-amine?
The IUPAC name of N-[(3aR,4S,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]pyridin-2-amine (CID 166449194) is N-[(3aR,4S,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]pyridin-2-amine.
What is the SMILES notation for N-[(3aR,4S,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]pyridin-2-amine?
The canonical SMILES for N-[(3aR,4S,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]pyridin-2-amine is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1ccccn1)C=C[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of N-[(3aR,4S,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]pyridin-2-amine?
The InChIKey is HSUJWCZNLFBJTI-IDCNUPLLSA-N. The full InChI is InChI=1S/C20H32N2O3Si/c1-19(2,3)26(6,7)25-15-12-11-14(22-16-10-8-9-13-21-16)17-18(15)24-20(4,5)23-17/h8-15,17-18H,1-7H3,(H,21,22)/t14-,15+,17+,18-/m0/s1.
What are the key properties of N-[(3aR,4S,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]pyridin-2-amine?
N-[(3aR,4S,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]pyridin-2-amine has a molecular weight of 376.57 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4S,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]pyridin-2-amine is sourced from PubChem (CID 166449194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).