N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenylpropanamide

C21H29NO6 — CID 25120408

IUPACN-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenylpropanamide
SMILESCC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@@H](NC(=O)CCc3ccccc3)[C@H]2O1
InChIInChI=1S/C21H29NO6/c1-20(2)24-12-14(26-20)17-16(18-19(25-17)28-21(3,4)27-18)22-15(23)11-10-13-8-6-5-7-9-13/h5-9,14,16-19H,10-12H2,1-4H3,(H,22,23)/t14-,16-,17-,18-,19-/m1/s1
InChIKeyXYVHFSCJQGGGHE-WSIUPNEHSA-N
MW391.46 g/mol
LogP2.13
Rot. Bonds5

About N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenylpropanamide

N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenylpropanamide (PubChem CID 25120408) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenylpropanamide
PubChem CID25120408
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC NameN-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenylpropanamide
SMILESCC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@@H](NC(=O)CCc3ccccc3)[C@H]2O1
InChIInChI=1S/C21H29NO6/c1-20(2)24-12-14(26-20)17-16(18-19(25-17)28-21(3,4)27-18)22-15(23)11-10-13-8-6-5-7-9-13/h5-9,14,16-19H,10-12H2,1-4H3,(H,22,23)/t14-,16-,17-,18-,19-/m1/s1
InChIKeyXYVHFSCJQGGGHE-WSIUPNEHSA-N
XLogP2.13
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenylpropanamide?
The IUPAC name of N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenylpropanamide (CID 25120408) is N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenylpropanamide.
What is the SMILES notation for N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenylpropanamide?
The canonical SMILES for N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenylpropanamide is CC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@@H](NC(=O)CCc3ccccc3)[C@H]2O1.
What is the InChIKey of N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenylpropanamide?
The InChIKey is XYVHFSCJQGGGHE-WSIUPNEHSA-N. The full InChI is InChI=1S/C21H29NO6/c1-20(2)24-12-14(26-20)17-16(18-19(25-17)28-21(3,4)27-18)22-15(23)11-10-13-8-6-5-7-9-13/h5-9,14,16-19H,10-12H2,1-4H3,(H,22,23)/t14-,16-,17-,18-,19-/m1/s1.
What are the key properties of N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenylpropanamide?
N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenylpropanamide has a molecular weight of 391.46 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenylpropanamide is sourced from PubChem (CID 25120408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).