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

C19H27NO4 — CID 134866673

IUPAC1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-ethylcyclopropan-1-amine
SMILESCCC1CC1(N)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C19H27NO4/c1-4-13-10-19(13,20)16-14(21-11-12-8-6-5-7-9-12)15-17(22-16)24-18(2,3)23-15/h5-9,13-17H,4,10-11,20H2,1-3H3/t13?,14-,15-,16+,17-,19?/m1/s1
InChIKeyZKRAKMBMRHMNKE-HSPZGVKFSA-N
MW333.43 g/mol
LogP2.58
Rot. Bonds5

About 1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-ethylcyclopropan-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]-2-ethylcyclopropan-1-amine (PubChem CID 134866673) has the molecular formula C19H27NO4 and a molecular weight of 333.43 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]-2-ethylcyclopropan-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]-2-ethylcyclopropan-1-amine
PubChem CID134866673
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-ethylcyclopropan-1-amine
SMILESCCC1CC1(N)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C19H27NO4/c1-4-13-10-19(13,20)16-14(21-11-12-8-6-5-7-9-12)15-17(22-16)24-18(2,3)23-15/h5-9,13-17H,4,10-11,20H2,1-3H3/t13?,14-,15-,16+,17-,19?/m1/s1
InChIKeyZKRAKMBMRHMNKE-HSPZGVKFSA-N
XLogP2.58
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.58
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]-2-ethylcyclopropan-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]-2-ethylcyclopropan-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]-2-ethylcyclopropan-1-amine (CID 134866673) is 1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-ethylcyclopropan-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]-2-ethylcyclopropan-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]-2-ethylcyclopropan-1-amine is CCC1CC1(N)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1.
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]-2-ethylcyclopropan-1-amine?
The InChIKey is ZKRAKMBMRHMNKE-HSPZGVKFSA-N. The full InChI is InChI=1S/C19H27NO4/c1-4-13-10-19(13,20)16-14(21-11-12-8-6-5-7-9-12)15-17(22-16)24-18(2,3)23-15/h5-9,13-17H,4,10-11,20H2,1-3H3/t13?,14-,15-,16+,17-,19?/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]-2-ethylcyclopropan-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]-2-ethylcyclopropan-1-amine has a molecular weight of 333.43 g/mol, XLogP of 2.58, 5 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]-2-ethylcyclopropan-1-amine is sourced from PubChem (CID 134866673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).