2-[(3aR,4S,6R,6aS)-4-[(benzylamino)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[(2R)-2-hydroxypropyl]acetamide

C20H30N2O5 — CID 46888141

IUPAC2-[(3aR,4S,6R,6aS)-4-[(benzylamino)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[(2R)-2-hydroxypropyl]acetamide
SMILESC[C@@H](O)CNC(=O)C[C@H]1O[C@@H](CNCc2ccccc2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C20H30N2O5/c1-13(23)10-22-17(24)9-15-18-19(27-20(2,3)26-18)16(25-15)12-21-11-14-7-5-4-6-8-14/h4-8,13,15-16,18-19,21,23H,9-12H2,1-3H3,(H,22,24)/t13-,15-,16+,18+,19-/m1/s1
InChIKeyAPGPTBKZSKTTAZ-XYYYAOKXSA-N
MW378.47 g/mol
LogP0.95
Rot. Bonds8

About 2-[(3aR,4S,6R,6aS)-4-[(benzylamino)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[(2R)-2-hydroxypropyl]acetamide

2-[(3aR,4S,6R,6aS)-4-[(benzylamino)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[(2R)-2-hydroxypropyl]acetamide (PubChem CID 46888141) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2-[(3aR,4S,6R,6aS)-4-[(benzylamino)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[(2R)-2-hydroxypropyl]acetamide.

Molecular Properties

Compound Name2-[(3aR,4S,6R,6aS)-4-[(benzylamino)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[(2R)-2-hydroxypropyl]acetamide
PubChem CID46888141
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Name2-[(3aR,4S,6R,6aS)-4-[(benzylamino)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[(2R)-2-hydroxypropyl]acetamide
SMILESC[C@@H](O)CNC(=O)C[C@H]1O[C@@H](CNCc2ccccc2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C20H30N2O5/c1-13(23)10-22-17(24)9-15-18-19(27-20(2,3)26-18)16(25-15)12-21-11-14-7-5-4-6-8-14/h4-8,13,15-16,18-19,21,23H,9-12H2,1-3H3,(H,22,24)/t13-,15-,16+,18+,19-/m1/s1
InChIKeyAPGPTBKZSKTTAZ-XYYYAOKXSA-N
XLogP0.95
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(3aR,4S,6R,6aS)-4-[(benzylamino)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[(2R)-2-hydroxypropyl]acetamide with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(3S)-3-[(3aR,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoyl]amino]propanoyl]amino]-3-methyl-butanoic acid
CID 60167437
N-[(4-fluorophenyl)methyl]-2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]acetamide
CID 25390297
2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 25390470
2-[(2S,3R,4S,5R)-5-(acetamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 26744660
N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(propan-2-ylamino)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide
CID 40777818
2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide
CID 40777837
2-ethyl-N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]butanamide
CID 40777875
2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(2-methoxyacetyl)amino]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 40777956
N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(2-methoxyethylamino)-2-oxoethyl]oxolan-2-yl]methyl]-3-fluorobenzamide
CID 40777994
N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-2-pyrrolidin-1-ylethyl)oxolan-2-yl]methyl]-3-fluorobenzamide
CID 40781519
2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide
CID 40781607
N-benzyl-2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
CID 40781611

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4S,6R,6aS)-4-[(benzylamino)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[(2R)-2-hydroxypropyl]acetamide?
The IUPAC name of 2-[(3aR,4S,6R,6aS)-4-[(benzylamino)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[(2R)-2-hydroxypropyl]acetamide (CID 46888141) is 2-[(3aR,4S,6R,6aS)-4-[(benzylamino)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[(2R)-2-hydroxypropyl]acetamide.
What is the SMILES notation for 2-[(3aR,4S,6R,6aS)-4-[(benzylamino)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[(2R)-2-hydroxypropyl]acetamide?
The canonical SMILES for 2-[(3aR,4S,6R,6aS)-4-[(benzylamino)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[(2R)-2-hydroxypropyl]acetamide is C[C@@H](O)CNC(=O)C[C@H]1O[C@@H](CNCc2ccccc2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 2-[(3aR,4S,6R,6aS)-4-[(benzylamino)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[(2R)-2-hydroxypropyl]acetamide?
The InChIKey is APGPTBKZSKTTAZ-XYYYAOKXSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-13(23)10-22-17(24)9-15-18-19(27-20(2,3)26-18)16(25-15)12-21-11-14-7-5-4-6-8-14/h4-8,13,15-16,18-19,21,23H,9-12H2,1-3H3,(H,22,24)/t13-,15-,16+,18+,19-/m1/s1.
What are the key properties of 2-[(3aR,4S,6R,6aS)-4-[(benzylamino)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[(2R)-2-hydroxypropyl]acetamide?
2-[(3aR,4S,6R,6aS)-4-[(benzylamino)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[(2R)-2-hydroxypropyl]acetamide has a molecular weight of 378.47 g/mol, XLogP of 0.95, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,4S,6R,6aS)-4-[(benzylamino)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[(2R)-2-hydroxypropyl]acetamide is sourced from PubChem (CID 46888141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).