N-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2-(2-fluorophenyl)ethanamine

C23H28FNO4 — CID 11729093

IUPACN-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2-(2-fluorophenyl)ethanamine
SMILESCC1(C)O[C@H]2O[C@H](CNCCc3ccccc3F)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C23H28FNO4/c1-23(2)28-21-20(26-15-16-8-4-3-5-9-16)19(27-22(21)29-23)14-25-13-12-17-10-6-7-11-18(17)24/h3-11,19-22,25H,12-15H2,1-2H3/t19-,20+,21-,22-/m1/s1
InChIKeySKUZKHAIQJSRRM-CIAFKFPVSA-N
MW401.48 g/mol
LogP3.42
Rot. Bonds8

About N-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2-(2-fluorophenyl)ethanamine

N-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2-(2-fluorophenyl)ethanamine (PubChem CID 11729093) has the molecular formula C23H28FNO4 and a molecular weight of 401.48 g/mol. Its IUPAC name is N-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2-(2-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2-(2-fluorophenyl)ethanamine
PubChem CID11729093
Molecular FormulaC23H28FNO4
Molecular Weight401.48 g/mol
Exact Mass401.20
IUPAC NameN-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2-(2-fluorophenyl)ethanamine
SMILESCC1(C)O[C@H]2O[C@H](CNCCc3ccccc3F)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C23H28FNO4/c1-23(2)28-21-20(26-15-16-8-4-3-5-9-16)19(27-22(21)29-23)14-25-13-12-17-10-6-7-11-18(17)24/h3-11,19-22,25H,12-15H2,1-2H3/t19-,20+,21-,22-/m1/s1
InChIKeySKUZKHAIQJSRRM-CIAFKFPVSA-N
XLogP3.42
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2S,4S)-2-ethyl-2-(2-fluorophenyl)-1,3-dioxolan-4-yl]piperidine
CID 15749470
(2S)-2-[(2S,4S)-2-ethyl-2-(4-fluorophenyl)-1,3-dioxolan-4-yl]piperidine
CID 15749471
D-Glucofuranose,5-O-benzylidene-6-deoxy-6-(2-hydroxyethylamino)-1,2-O-isopropylidene-
CID 234219
(2S)-2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]pyrrolidine
CID 15749486
N-[[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]methyl]ethanamine
CID 44276122
(2S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]pyrrolidine
CID 15749487
3-[(6R)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(cyclopropylamino)propan-1-ol
CID 5275355
3-[(6R)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propan-1-ol
CID 5275356
3-[(6S)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propan-1-ol
CID 5275357
3-[(6R)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(hexadecylamino)propan-1-ol
CID 5275358
3-[(6R)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(octadecylamino)propan-1-ol
CID 5275359
3-[(6S)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(octadecylamino)propan-1-ol
CID 5275360

Frequently Asked Questions

What is the IUPAC name of N-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2-(2-fluorophenyl)ethanamine?
The IUPAC name of N-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2-(2-fluorophenyl)ethanamine (CID 11729093) is N-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2-(2-fluorophenyl)ethanamine.
What is the SMILES notation for N-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2-(2-fluorophenyl)ethanamine?
The canonical SMILES for N-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2-(2-fluorophenyl)ethanamine is CC1(C)O[C@H]2O[C@H](CNCCc3ccccc3F)[C@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of N-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2-(2-fluorophenyl)ethanamine?
The InChIKey is SKUZKHAIQJSRRM-CIAFKFPVSA-N. The full InChI is InChI=1S/C23H28FNO4/c1-23(2)28-21-20(26-15-16-8-4-3-5-9-16)19(27-22(21)29-23)14-25-13-12-17-10-6-7-11-18(17)24/h3-11,19-22,25H,12-15H2,1-2H3/t19-,20+,21-,22-/m1/s1.
What are the key properties of N-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2-(2-fluorophenyl)ethanamine?
N-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2-(2-fluorophenyl)ethanamine has a molecular weight of 401.48 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2-(2-fluorophenyl)ethanamine is sourced from PubChem (CID 11729093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).