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

C25H36N2O8 — CID 135018660

IUPACethyl 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
SMILESCCOC(=O)C(C)(C)[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/C25H36N2O8/c1-8-30-20(28)22(2,3)25(27-21(29)26-15-12-10-9-11-13-15)19-18(33-24(6,7)35-19)17(34-25)16-14-31-23(4,5)32-16/h9-13,16-19H,8,14H2,1-7H3,(H2,26,27,29)/t16-,17-,18+,19+,25-/m1/s1
InChIKeyKVWKVRQRGHQEIZ-QEYOZYPLSA-N
MW492.57 g/mol
LogP3.16
Rot. Bonds6

About 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

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 (PubChem CID 135018660) has the molecular formula C25H36N2O8 and a molecular weight of 492.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID135018660
Molecular FormulaC25H36N2O8
Molecular Weight492.57 g/mol
Exact Mass492.25
IUPAC Nameethyl 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
SMILESCCOC(=O)C(C)(C)[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/C25H36N2O8/c1-8-30-20(28)22(2,3)25(27-21(29)26-15-12-10-9-11-13-15)19-18(33-24(6,7)35-19)17(34-25)16-14-31-23(4,5)32-16/h9-13,16-19H,8,14H2,1-7H3,(H2,26,27,29)/t16-,17-,18+,19+,25-/m1/s1
InChIKeyKVWKVRQRGHQEIZ-QEYOZYPLSA-N
XLogP3.16
TPSA113.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[hexadecyl(phenylcarbamoyl)amino]propanoate
CID 508347
(3'aS,6S,6'R,6'aS)-6'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2',5,5-tetramethyl-3-phenylspiro[1,3-diazinane-6,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-2,4-dione
CID 135018661
ethyl (3S)-3-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[(4-methylphenyl)carbamoylamino]propanoate
CID 69725849
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
ethyl 3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[hexadecyl(phenylcarbamoyl)amino]propanoate
CID 22211104
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C(C)(C)[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 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?
The InChIKey is KVWKVRQRGHQEIZ-QEYOZYPLSA-N. The full InChI is InChI=1S/C25H36N2O8/c1-8-30-20(28)22(2,3)25(27-21(29)26-15-12-10-9-11-13-15)19-18(33-24(6,7)35-19)17(34-25)16-14-31-23(4,5)32-16/h9-13,16-19H,8,14H2,1-7H3,(H2,26,27,29)/t16-,17-,18+,19+,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 492.57 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135018660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).