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

C20H29NO6 — CID 134918657

IUPACethyl (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
SMILESCCOC(=O)C[C@@H](NCc1ccccc1)[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C20H29NO6/c1-5-24-15(22)11-14(21-12-13-9-7-6-8-10-13)16-17-18(19(23-4)25-16)27-20(2,3)26-17/h6-10,14,16-19,21H,5,11-12H2,1-4H3/t14-,16-,17-,18-,19-/m1/s1
InChIKeyMMKYUFDPYOSZKJ-WSIUPNEHSA-N
MW379.45 g/mol
LogP1.99
Rot. Bonds8

About 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

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 (PubChem CID 134918657) has the molecular formula C20H29NO6 and a molecular weight of 379.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID134918657
Molecular FormulaC20H29NO6
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Nameethyl (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
SMILESCCOC(=O)C[C@@H](NCc1ccccc1)[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C20H29NO6/c1-5-24-15(22)11-14(21-12-13-9-7-6-8-10-13)16-17-18(19(23-4)25-16)27-20(2,3)26-17/h6-10,14,16-19,21H,5,11-12H2,1-4H3/t14-,16-,17-,18-,19-/m1/s1
InChIKeyMMKYUFDPYOSZKJ-WSIUPNEHSA-N
XLogP1.99
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
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 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 with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-[[(3S)-3-[(3aR,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoyl]amino]propanoyl]amino]-3-methyl-butanoic acid
CID 60167437
3-Amino-3-((3aR,5R,6S,6aR)-6-benzyloxy-2,2-dimethyl-tetrahydro-furo[2,3-d][1,3]dioxol-5-yl)-propionic acid, ethyl ester
CID 497030
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 3-[(3aR,5R,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoate
CID 497032
ethyl 3-[(3aR,5R,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(butylamino)propanoate
CID 497034
ethyl 3-[(3aR,5R,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propanoate
CID 497036
3-((3aR,5R,6S,6aR)-6-Benzyloxy-2,2-dimethyl-tetrahydro-furo[2,3-d][1,3]dioxol-5-yl)-3-hexadecylamino-propionic acid, ethyl ester
CID 497038
3-((3aR,5R,6S,6aR)-6-Benzyloxy-2,2-dimethyl-tetrahydro-furo[2,3-d][1,3]dioxol-5-yl)-3-(1,5-dimethyl-hexylamino)-propionic acid, ethyl ester
CID 497040
3-((3aR,5R,6S,6aR)-6-Benzyloxy-2,2-dimethyl-tetrahydro-furo[2,3-d][1,3]dioxol-5-yl)-3-(2-ethoxycarbonyl-ethylamino)-propionic acid, ethyl ester
CID 497042
4-[1-((3aR,5R,6S,6aR)-6-Benzyloxy-2,2-dimethyl-tetrahydro-furo[2,3-d][1,3]dioxol-5-yl)-2-ethoxycarbonyl-ethylamino]-butyric acid, ethyl ester
CID 497044
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(cyclopropyl)amino]propanoate
CID 508343
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C[C@@H](NCc1ccccc1)[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of 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?
The InChIKey is MMKYUFDPYOSZKJ-WSIUPNEHSA-N. The full InChI is InChI=1S/C20H29NO6/c1-5-24-15(22)11-14(21-12-13-9-7-6-8-10-13)16-17-18(19(23-4)25-16)27-20(2,3)26-17/h6-10,14,16-19,21H,5,11-12H2,1-4H3/t14-,16-,17-,18-,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 379.45 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134918657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).