ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4-chlorophenyl)carbamoylamino]propanoate

C25H29ClN2O7 — CID 508350

IUPACethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4-chlorophenyl)carbamoylamino]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)Nc1ccc(Cl)cc1)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Oc1ccccc1
InChIInChI=1S/C25H29ClN2O7/c1-4-31-19(29)14-18(28-24(30)27-16-12-10-15(26)11-13-16)20-21(32-17-8-6-5-7-9-17)22-23(33-20)35-25(2,3)34-22/h5-13,18,20-23H,4,14H2,1-3H3,(H2,27,28,30)/t18-,20?,21-,22+,23+/m0/s1
InChIKeyUXSRWWPAMXVZPE-XKYYZAJSSA-N
MW504.97 g/mol
LogP4.11
Rot. Bonds8

About ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4-chlorophenyl)carbamoylamino]propanoate

ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4-chlorophenyl)carbamoylamino]propanoate (PubChem CID 508350) has the molecular formula C25H29ClN2O7 and a molecular weight of 504.97 g/mol. Its IUPAC name is ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4-chlorophenyl)carbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4-chlorophenyl)carbamoylamino]propanoate
PubChem CID508350
Molecular FormulaC25H29ClN2O7
Molecular Weight504.97 g/mol
Exact Mass504.17
IUPAC Nameethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4-chlorophenyl)carbamoylamino]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)Nc1ccc(Cl)cc1)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Oc1ccccc1
InChIInChI=1S/C25H29ClN2O7/c1-4-31-19(29)14-18(28-24(30)27-16-12-10-15(26)11-13-16)20-21(32-17-8-6-5-7-9-17)22-23(33-20)35-25(2,3)34-22/h5-13,18,20-23H,4,14H2,1-3H3,(H2,27,28,30)/t18-,20?,21-,22+,23+/m0/s1
InChIKeyUXSRWWPAMXVZPE-XKYYZAJSSA-N
XLogP4.11
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.97
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4-chlorophenyl)carbamoylamino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[(3aS,6R,6aS)-6-(benzyloxy)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]-3-{benzyl[(4-chlorophenyl)carbamoyl]amino}propanoate
CID 24825642
ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[butyl-[(4-fluorophenyl)carbamoyl]amino]propanoate
CID 508354
ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[dodecyl-[(4-fluorophenyl)carbamoyl]amino]propanoate
CID 508356
(6S)-3-(4-chlorophenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hexahydropyrimidine-2,4-dione
CID 508367
(6S)-3-(4-chlorophenyl)-1-cyclopropyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hexahydropyrimidine-2,4-dione
CID 508369
(6S)-3-(4-chlorophenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-dodecyl-hexahydropyrimidine-2,4-dione
CID 508373
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-[(4-chlorophenyl)carbamoylamino]propanoate
CID 508341
ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4-chlorophenyl)carbamoyl-cyclopropyl-amino]propanoate
CID 508352
ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4-chlorophenyl)carbamoyl-dodecyl-amino]propanoate
CID 508357
ethyl 3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4-chlorophenyl)carbamoyl-(furan-2-yl)amino]propanoate
CID 76312247
(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(3-chloro-4-methylphenyl)carbamoyl-[(4-methoxyphenyl)methyl]amino]propanamide
CID 76333953
(3s,4r)-1-(4-Chlorophenyl)-4-((3ar,5r,6s,6ar)-6-hydroxy-2,2-dimethyltetrahydrofuro[3,2-d][1,3]dioxol-5-yl)-3-phenoxyazetidin-2-one
CID 129886238

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4-chlorophenyl)carbamoylamino]propanoate?
The IUPAC name of ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4-chlorophenyl)carbamoylamino]propanoate (CID 508350) is ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4-chlorophenyl)carbamoylamino]propanoate.
What is the SMILES notation for ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4-chlorophenyl)carbamoylamino]propanoate?
The canonical SMILES for ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4-chlorophenyl)carbamoylamino]propanoate is CCOC(=O)C[C@H](NC(=O)Nc1ccc(Cl)cc1)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Oc1ccccc1.
What is the InChIKey of ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4-chlorophenyl)carbamoylamino]propanoate?
The InChIKey is UXSRWWPAMXVZPE-XKYYZAJSSA-N. The full InChI is InChI=1S/C25H29ClN2O7/c1-4-31-19(29)14-18(28-24(30)27-16-12-10-15(26)11-13-16)20-21(32-17-8-6-5-7-9-17)22-23(33-20)35-25(2,3)34-22/h5-13,18,20-23H,4,14H2,1-3H3,(H2,27,28,30)/t18-,20?,21-,22+,23+/m0/s1.
What are the key properties of ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4-chlorophenyl)carbamoylamino]propanoate?
ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4-chlorophenyl)carbamoylamino]propanoate has a molecular weight of 504.97 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4-chlorophenyl)carbamoylamino]propanoate is sourced from PubChem (CID 508350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).