methyl 2-[(3aR,4R,6S,6aR)-4-(benzylamino)-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

C22H31NO7 — CID 101200380

IUPACmethyl 2-[(3aR,4R,6S,6aR)-4-(benzylamino)-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
SMILESCOC(=O)C[C@@]1(NCc2ccccc2)O[C@@H]([C@H]2COC(C)(C)O2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C22H31NO7/c1-20(2)26-13-15(27-20)17-18-19(30-21(3,4)28-18)22(29-17,11-16(24)25-5)23-12-14-9-7-6-8-10-14/h6-10,15,17-19,23H,11-13H2,1-5H3/t15-,17+,18-,19-,22-/m1/s1
InChIKeyXSSVJMDKVIIIJS-PNSRMYRDSA-N
MW421.49 g/mol
LogP2.11
Rot. Bonds6

About methyl 2-[(3aR,4R,6S,6aR)-4-(benzylamino)-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

methyl 2-[(3aR,4R,6S,6aR)-4-(benzylamino)-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 (PubChem CID 101200380) has the molecular formula C22H31NO7 and a molecular weight of 421.49 g/mol. Its IUPAC name is methyl 2-[(3aR,4R,6S,6aR)-4-(benzylamino)-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.

Molecular Properties

Compound Namemethyl 2-[(3aR,4R,6S,6aR)-4-(benzylamino)-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
PubChem CID101200380
Molecular FormulaC22H31NO7
Molecular Weight421.49 g/mol
Exact Mass421.21
IUPAC Namemethyl 2-[(3aR,4R,6S,6aR)-4-(benzylamino)-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
SMILESCOC(=O)C[C@@]1(NCc2ccccc2)O[C@@H]([C@H]2COC(C)(C)O2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C22H31NO7/c1-20(2)26-13-15(27-20)17-18-19(30-21(3,4)28-18)22(29-17,11-16(24)25-5)23-12-14-9-7-6-8-10-14/h6-10,15,17-19,23H,11-13H2,1-5H3/t15-,17+,18-,19-,22-/m1/s1
InChIKeyXSSVJMDKVIIIJS-PNSRMYRDSA-N
XLogP2.11
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(3aR,4R,6S,6aR)-4-(benzylamino)-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 with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoate
CID 497031
ethyl (3S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl(heptyl)amino]propanoate
CID 508345
ethyl (3S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl-[(Z)-octadec-9-enyl]amino]propanoate
CID 6478712
(3R,3aR,6aR)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 102426906
ethyl 3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl(3,5-dimethylhexyl)amino]propanoate
CID 76308550
propan-2-yl (2S)-2-[[(1S)-1-phenylethyl]amino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate
CID 11178749
ethyl (3S)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(benzylamino)propanoate
CID 11394855
(5S)-5-[(S)-(benzylamino)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxolan-2-one
CID 101343666
(3S,3aR,6aR)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 102426907
ethyl (3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(benzylamino)propanoate
CID 134918657
methyl 4-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-[benzyl(hydroxy)amino]butanoate
CID 135013251
tert-butyl 3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 138973078

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aR,4R,6S,6aR)-4-(benzylamino)-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?
The IUPAC name of methyl 2-[(3aR,4R,6S,6aR)-4-(benzylamino)-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 101200380) is methyl 2-[(3aR,4R,6S,6aR)-4-(benzylamino)-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.
What is the SMILES notation for methyl 2-[(3aR,4R,6S,6aR)-4-(benzylamino)-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?
The canonical SMILES for methyl 2-[(3aR,4R,6S,6aR)-4-(benzylamino)-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 is COC(=O)C[C@@]1(NCc2ccccc2)O[C@@H]([C@H]2COC(C)(C)O2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of methyl 2-[(3aR,4R,6S,6aR)-4-(benzylamino)-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?
The InChIKey is XSSVJMDKVIIIJS-PNSRMYRDSA-N. The full InChI is InChI=1S/C22H31NO7/c1-20(2)26-13-15(27-20)17-18-19(30-21(3,4)28-18)22(29-17,11-16(24)25-5)23-12-14-9-7-6-8-10-14/h6-10,15,17-19,23H,11-13H2,1-5H3/t15-,17+,18-,19-,22-/m1/s1.
What are the key properties of methyl 2-[(3aR,4R,6S,6aR)-4-(benzylamino)-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?
methyl 2-[(3aR,4R,6S,6aR)-4-(benzylamino)-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 has a molecular weight of 421.49 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aR,4R,6S,6aR)-4-(benzylamino)-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 is sourced from PubChem (CID 101200380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).