1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]cyclopropan-1-amine

C17H23NO4 — CID 11666657

IUPAC1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]cyclopropan-1-amine
SMILESCC1(C)O[C@H]2O[C@H](C3(N)CC3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C17H23NO4/c1-16(2)21-13-12(19-10-11-6-4-3-5-7-11)14(17(18)8-9-17)20-15(13)22-16/h3-7,12-15H,8-10,18H2,1-2H3/t12-,13-,14+,15-/m1/s1
InChIKeyJXCRCXKFFPWBJV-APIJFGDWSA-N
MW305.37 g/mol
LogP1.94
Rot. Bonds4

About 1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]cyclopropan-1-amine

1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]cyclopropan-1-amine (PubChem CID 11666657) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]cyclopropan-1-amine.

Molecular Properties

Compound Name1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]cyclopropan-1-amine
PubChem CID11666657
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]cyclopropan-1-amine
SMILESCC1(C)O[C@H]2O[C@H](C3(N)CC3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C17H23NO4/c1-16(2)21-13-12(19-10-11-6-4-3-5-7-11)14(17(18)8-9-17)20-15(13)22-16/h3-7,12-15H,8-10,18H2,1-2H3/t12-,13-,14+,15-/m1/s1
InChIKeyJXCRCXKFFPWBJV-APIJFGDWSA-N
XLogP1.94
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]cyclopropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]cyclopropan-1-amine?
The IUPAC name of 1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]cyclopropan-1-amine (CID 11666657) is 1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]cyclopropan-1-amine.
What is the SMILES notation for 1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]cyclopropan-1-amine?
The canonical SMILES for 1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]cyclopropan-1-amine is CC1(C)O[C@H]2O[C@H](C3(N)CC3)[C@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of 1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]cyclopropan-1-amine?
The InChIKey is JXCRCXKFFPWBJV-APIJFGDWSA-N. The full InChI is InChI=1S/C17H23NO4/c1-16(2)21-13-12(19-10-11-6-4-3-5-7-11)14(17(18)8-9-17)20-15(13)22-16/h3-7,12-15H,8-10,18H2,1-2H3/t12-,13-,14+,15-/m1/s1.
What are the key properties of 1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]cyclopropan-1-amine?
1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]cyclopropan-1-amine has a molecular weight of 305.37 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]cyclopropan-1-amine is sourced from PubChem (CID 11666657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).