(3aS,7S,8R,8aR)-2,2-dimethyl-8-phenylmethoxy-4,5,6,7,8,8a-hexahydro-3aH-[1,3]dioxolo[4,5-c]azepin-7-amine

C16H24N2O3 — CID 135012433

IUPAC(3aS,7S,8R,8aR)-2,2-dimethyl-8-phenylmethoxy-4,5,6,7,8,8a-hexahydro-3aH-[1,3]dioxolo[4,5-c]azepin-7-amine
SMILESCC1(C)O[C@H]2[C@H](OCc3ccccc3)[C@@H](N)CNC[C@@H]2O1
InChIInChI=1S/C16H24N2O3/c1-16(2)20-13-9-18-8-12(17)14(15(13)21-16)19-10-11-6-4-3-5-7-11/h3-7,12-15,18H,8-10,17H2,1-2H3/t12-,13-,14+,15+/m0/s1
InChIKeyNUHJRJKVSNMQIY-BYNSBNAKSA-N
MW292.38 g/mol
LogP1.02
Rot. Bonds3

About (3aS,7S,8R,8aR)-2,2-dimethyl-8-phenylmethoxy-4,5,6,7,8,8a-hexahydro-3aH-[1,3]dioxolo[4,5-c]azepin-7-amine

(3aS,7S,8R,8aR)-2,2-dimethyl-8-phenylmethoxy-4,5,6,7,8,8a-hexahydro-3aH-[1,3]dioxolo[4,5-c]azepin-7-amine (PubChem CID 135012433) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is (3aS,7S,8R,8aR)-2,2-dimethyl-8-phenylmethoxy-4,5,6,7,8,8a-hexahydro-3aH-[1,3]dioxolo[4,5-c]azepin-7-amine.

Molecular Properties

Compound Name(3aS,7S,8R,8aR)-2,2-dimethyl-8-phenylmethoxy-4,5,6,7,8,8a-hexahydro-3aH-[1,3]dioxolo[4,5-c]azepin-7-amine
PubChem CID135012433
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name(3aS,7S,8R,8aR)-2,2-dimethyl-8-phenylmethoxy-4,5,6,7,8,8a-hexahydro-3aH-[1,3]dioxolo[4,5-c]azepin-7-amine
SMILESCC1(C)O[C@H]2[C@H](OCc3ccccc3)[C@@H](N)CNC[C@@H]2O1
InChIInChI=1S/C16H24N2O3/c1-16(2)20-13-9-18-8-12(17)14(15(13)21-16)19-10-11-6-4-3-5-7-11/h3-7,12-15,18H,8-10,17H2,1-2H3/t12-,13-,14+,15+/m0/s1
InChIKeyNUHJRJKVSNMQIY-BYNSBNAKSA-N
XLogP1.02
TPSA65.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aS,7S,8R,8aR)-2,2-dimethyl-8-phenylmethoxy-4,5,6,7,8,8a-hexahydro-3aH-[1,3]dioxolo[4,5-c]azepin-7-amine with MolForge

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Related Compounds

(4R,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ol
CID 146032402
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972
[(3aS,6R,7R,7aR)-2,2-dimethyl-7-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-6-yl]methoxy-tert-butyl-diphenylsilane
CID 11261102
(1R,2S,3S,7R,8S,9R)-11,11-dimethyl-2,8-bis(phenylmethoxy)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-5-thione
CID 10623070
(1S,18S,19S,20S,24R,25S)-22,22-dimethyl-19,25-bis(phenylmethoxy)-2,5,8,11,14,17,21,23-octaoxatricyclo[16.7.0.020,24]pentacosane
CID 10995616
(1R,15R,16R,17R,21S,22R)-19,19-dimethyl-16,22-bis(phenylmethoxy)-2,5,8,11,14,18,20-heptaoxatricyclo[13.7.0.017,21]docosane
CID 101198831
(4S,5S,7aR)-2,2-dimethyl-4,5,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 71094798
(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(2R)-(313C)oxiran-2-yl]-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11220088
(3aR,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 45048567
(3aS,6S,7aS)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 59491267
(3aR,5R,6aS)-5-cyclopropyl-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 162493069

Frequently Asked Questions

What is the IUPAC name of (3aS,7S,8R,8aR)-2,2-dimethyl-8-phenylmethoxy-4,5,6,7,8,8a-hexahydro-3aH-[1,3]dioxolo[4,5-c]azepin-7-amine?
The IUPAC name of (3aS,7S,8R,8aR)-2,2-dimethyl-8-phenylmethoxy-4,5,6,7,8,8a-hexahydro-3aH-[1,3]dioxolo[4,5-c]azepin-7-amine (CID 135012433) is (3aS,7S,8R,8aR)-2,2-dimethyl-8-phenylmethoxy-4,5,6,7,8,8a-hexahydro-3aH-[1,3]dioxolo[4,5-c]azepin-7-amine.
What is the SMILES notation for (3aS,7S,8R,8aR)-2,2-dimethyl-8-phenylmethoxy-4,5,6,7,8,8a-hexahydro-3aH-[1,3]dioxolo[4,5-c]azepin-7-amine?
The canonical SMILES for (3aS,7S,8R,8aR)-2,2-dimethyl-8-phenylmethoxy-4,5,6,7,8,8a-hexahydro-3aH-[1,3]dioxolo[4,5-c]azepin-7-amine is CC1(C)O[C@H]2[C@H](OCc3ccccc3)[C@@H](N)CNC[C@@H]2O1.
What is the InChIKey of (3aS,7S,8R,8aR)-2,2-dimethyl-8-phenylmethoxy-4,5,6,7,8,8a-hexahydro-3aH-[1,3]dioxolo[4,5-c]azepin-7-amine?
The InChIKey is NUHJRJKVSNMQIY-BYNSBNAKSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-16(2)20-13-9-18-8-12(17)14(15(13)21-16)19-10-11-6-4-3-5-7-11/h3-7,12-15,18H,8-10,17H2,1-2H3/t12-,13-,14+,15+/m0/s1.
What are the key properties of (3aS,7S,8R,8aR)-2,2-dimethyl-8-phenylmethoxy-4,5,6,7,8,8a-hexahydro-3aH-[1,3]dioxolo[4,5-c]azepin-7-amine?
(3aS,7S,8R,8aR)-2,2-dimethyl-8-phenylmethoxy-4,5,6,7,8,8a-hexahydro-3aH-[1,3]dioxolo[4,5-c]azepin-7-amine has a molecular weight of 292.38 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,8R,8aR)-2,2-dimethyl-8-phenylmethoxy-4,5,6,7,8,8a-hexahydro-3aH-[1,3]dioxolo[4,5-c]azepin-7-amine is sourced from PubChem (CID 135012433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).