methyl (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(phenylcarbamoylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate

C21H28N2O8 — CID 10939025

IUPACmethyl (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(phenylcarbamoylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate
SMILESCOC(=O)[C@@]1(NC(=O)Nc2ccccc2)O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C21H28N2O8/c1-19(2)27-11-13(28-19)14-15-16(31-20(3,4)29-15)21(30-14,17(24)26-5)23-18(25)22-12-9-7-6-8-10-12/h6-10,13-16H,11H2,1-5H3,(H2,22,23,25)/t13-,14-,15+,16+,21+/m1/s1
InChIKeyZSILADBJWDTMSG-KMPPDALZSA-N
MW436.46 g/mol
LogP1.75
Rot. Bonds4

About methyl (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(phenylcarbamoylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate

methyl (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(phenylcarbamoylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate (PubChem CID 10939025) has the molecular formula C21H28N2O8 and a molecular weight of 436.46 g/mol. Its IUPAC name is methyl (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(phenylcarbamoylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(phenylcarbamoylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate
PubChem CID10939025
Molecular FormulaC21H28N2O8
Molecular Weight436.46 g/mol
Exact Mass436.18
IUPAC Namemethyl (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(phenylcarbamoylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate
SMILESCOC(=O)[C@@]1(NC(=O)Nc2ccccc2)O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C21H28N2O8/c1-19(2)27-11-13(28-19)14-15-16(31-20(3,4)29-15)21(30-14,17(24)26-5)23-18(25)22-12-9-7-6-8-10-12/h6-10,13-16H,11H2,1-5H3,(H2,22,23,25)/t13-,14-,15+,16+,21+/m1/s1
InChIKeyZSILADBJWDTMSG-KMPPDALZSA-N
XLogP1.75
TPSA113.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(phenylcarbamoylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

ethyl 2-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(phenylcarbamoylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-2-methylpropanoate
CID 135018660
(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2-oxo-N-phenyl-3,5,6,6a-tetrahydrofuro[2,3-d][1,3]oxazole-3a-carboxamide
CID 11003003
(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3'-phenylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-imidazolidine]-2',4'-dione
CID 11025842
(5R,7S,8R,9R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8,9-dihydroxy-3-phenyl-6-oxa-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 11810614
methyl (2R,3S,4R,5S)-3,4,5-triacetyloxy-2-(phenylcarbamoylamino)oxane-2-carboxylate
CID 27059414
4,5-diacetyloxy-2-(methoxycarbonyl)-2-[(phenylamino)carbonylamino]-2H-3,4,5,6-tetrahydropyran-3-yl acetate
CID 43835341
methyl 2-[(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(phenylcarbamoylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]acetate
CID 44520125
methyl (2S,3R,4R,5R)-3,4,5-triacetyloxy-2-(phenylcarbamoylamino)oxane-2-carboxylate
CID 51682723
methyl (2S,3R,4R,5S)-3,4,5-triacetyloxy-2-(phenylcarbamoylamino)oxane-2-carboxylate
CID 51682724
methyl (2R,3R,4R,5R)-3,4,5-triacetyloxy-2-(phenylcarbamoylamino)oxane-2-carboxylate
CID 51682725
methyl (2R,3R,4R,5S)-3,4,5-triacetyloxy-2-(phenylcarbamoylamino)oxane-2-carboxylate
CID 51682726
methyl (2R,3R,4S,5S)-3,4,5-triacetyloxy-2-(phenylcarbamoylamino)oxane-2-carboxylate
CID 124923168

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(phenylcarbamoylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate?
The IUPAC name of methyl (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(phenylcarbamoylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate (CID 10939025) is methyl (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(phenylcarbamoylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate.
What is the SMILES notation for methyl (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(phenylcarbamoylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate?
The canonical SMILES for methyl (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(phenylcarbamoylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate is COC(=O)[C@@]1(NC(=O)Nc2ccccc2)O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of methyl (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(phenylcarbamoylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate?
The InChIKey is ZSILADBJWDTMSG-KMPPDALZSA-N. The full InChI is InChI=1S/C21H28N2O8/c1-19(2)27-11-13(28-19)14-15-16(31-20(3,4)29-15)21(30-14,17(24)26-5)23-18(25)22-12-9-7-6-8-10-12/h6-10,13-16H,11H2,1-5H3,(H2,22,23,25)/t13-,14-,15+,16+,21+/m1/s1.
What are the key properties of methyl (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(phenylcarbamoylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate?
methyl (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(phenylcarbamoylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate has a molecular weight of 436.46 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(phenylcarbamoylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate is sourced from PubChem (CID 10939025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).