methyl 2-[(3aR,4R,6S,6aR)-4-(benzylamino)-6-[(1R)-1-methoxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]acetate

C20H29NO6 — CID 101200381

IUPACmethyl 2-[(3aR,4R,6S,6aR)-4-(benzylamino)-6-[(1R)-1-methoxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]acetate
SMILESCOC(=O)C[C@@]1(NCc2ccccc2)O[C@@H]([C@@H](C)OC)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C20H29NO6/c1-13(23-4)16-17-18(27-19(2,3)25-17)20(26-16,11-15(22)24-5)21-12-14-9-7-6-8-10-14/h6-10,13,16-18,21H,11-12H2,1-5H3/t13-,16+,17-,18-,20-/m1/s1
InChIKeyQBBKTMPQDJUFQN-QTUIHCGYSA-N
MW379.45 g/mol
LogP1.99
Rot. Bonds7

About methyl 2-[(3aR,4R,6S,6aR)-4-(benzylamino)-6-[(1R)-1-methoxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]acetate

methyl 2-[(3aR,4R,6S,6aR)-4-(benzylamino)-6-[(1R)-1-methoxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]acetate (PubChem CID 101200381) has the molecular formula C20H29NO6 and a molecular weight of 379.45 g/mol. Its IUPAC name is methyl 2-[(3aR,4R,6S,6aR)-4-(benzylamino)-6-[(1R)-1-methoxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aR,4R,6S,6aR)-4-(benzylamino)-6-[(1R)-1-methoxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]acetate
PubChem CID101200381
Molecular FormulaC20H29NO6
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Namemethyl 2-[(3aR,4R,6S,6aR)-4-(benzylamino)-6-[(1R)-1-methoxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]acetate
SMILESCOC(=O)C[C@@]1(NCc2ccccc2)O[C@@H]([C@@H](C)OC)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C20H29NO6/c1-13(23-4)16-17-18(27-19(2,3)25-17)20(26-16,11-15(22)24-5)21-12-14-9-7-6-8-10-14/h6-10,13,16-18,21H,11-12H2,1-5H3/t13-,16+,17-,18-,20-/m1/s1
InChIKeyQBBKTMPQDJUFQN-QTUIHCGYSA-N
XLogP1.99
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(3aR,4R,6S,6aR)-4-(benzylamino)-6-[(1R)-1-methoxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]acetate with MolForge

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Related Compounds

methyl (3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(benzylamino)propanoate
CID 25170512
methyl (3S)-3-[(3aR,5R,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoate
CID 71489337
methyl 2-[(3aS,4R,6R,6aS)-4-benzylsulfanyl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]acetate
CID 132561975
methyl 2-[(3aR,4S,6S,6aS)-4-[1-acetyloxy-2-(benzylamino)-2-oxoethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
CID 11683220
N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]acetamide
CID 59953192
methyl 2-[(4S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]acetate
CID 71088677
methyl 2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-hydroxyacetate
CID 13292453
methyl 3-(benzylamino)butanoate
CID 13416927
(3aR,5R,6R)-6-(benzylamino)-5-ethyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
CID 174151379
methyl 2-[(4R,6R)-2,2-dimethyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]acetate
CID 10541678
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]propanoate
CID 72714260
benzyl N-[(1R)-1-[(4R,5S)-5-[(1R)-1-hydroxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate
CID 10992603

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aR,4R,6S,6aR)-4-(benzylamino)-6-[(1R)-1-methoxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]acetate?
The IUPAC name of methyl 2-[(3aR,4R,6S,6aR)-4-(benzylamino)-6-[(1R)-1-methoxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]acetate (CID 101200381) is methyl 2-[(3aR,4R,6S,6aR)-4-(benzylamino)-6-[(1R)-1-methoxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]acetate.
What is the SMILES notation for methyl 2-[(3aR,4R,6S,6aR)-4-(benzylamino)-6-[(1R)-1-methoxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]acetate?
The canonical SMILES for methyl 2-[(3aR,4R,6S,6aR)-4-(benzylamino)-6-[(1R)-1-methoxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]acetate is COC(=O)C[C@@]1(NCc2ccccc2)O[C@@H]([C@@H](C)OC)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of methyl 2-[(3aR,4R,6S,6aR)-4-(benzylamino)-6-[(1R)-1-methoxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]acetate?
The InChIKey is QBBKTMPQDJUFQN-QTUIHCGYSA-N. The full InChI is InChI=1S/C20H29NO6/c1-13(23-4)16-17-18(27-19(2,3)25-17)20(26-16,11-15(22)24-5)21-12-14-9-7-6-8-10-14/h6-10,13,16-18,21H,11-12H2,1-5H3/t13-,16+,17-,18-,20-/m1/s1.
What are the key properties of methyl 2-[(3aR,4R,6S,6aR)-4-(benzylamino)-6-[(1R)-1-methoxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]acetate?
methyl 2-[(3aR,4R,6S,6aR)-4-(benzylamino)-6-[(1R)-1-methoxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]acetate has a molecular weight of 379.45 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aR,4R,6S,6aR)-4-(benzylamino)-6-[(1R)-1-methoxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]acetate is sourced from PubChem (CID 101200381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).