ethyl 1-[5-[(2S)-1-ethoxycarbonyl-2-methyl-3-phenylcyclopropyl]-2,6-dimethoxy-3-pyridinyl]-2-methyl-3-phenylcyclopropane-1-carboxylate

C33H37NO6 — CID 170387676

IUPACethyl 1-[5-[(2S)-1-ethoxycarbonyl-2-methyl-3-phenylcyclopropyl]-2,6-dimethoxy-3-pyridinyl]-2-methyl-3-phenylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2cc(C3(C(=O)OCC)C(c4ccccc4)[C@@H]3C)c(OC)nc2OC)C(C)C1c1ccccc1
InChIInChI=1S/C33H37NO6/c1-7-39-30(35)32(20(3)26(32)22-15-11-9-12-16-22)24-19-25(29(38-6)34-28(24)37-5)33(31(36)40-8-2)21(4)27(33)23-17-13-10-14-18-23/h9-21,26-27H,7-8H2,1-6H3/t20-,21?,26?,27?,32?,33?/m0/s1
InChIKeyWYDIDHFSRZULGX-YPLDBUTDSA-N
MW543.66 g/mol
LogP5.57
Rot. Bonds10

About ethyl 1-[5-[(2S)-1-ethoxycarbonyl-2-methyl-3-phenylcyclopropyl]-2,6-dimethoxy-3-pyridinyl]-2-methyl-3-phenylcyclopropane-1-carboxylate

ethyl 1-[5-[(2S)-1-ethoxycarbonyl-2-methyl-3-phenylcyclopropyl]-2,6-dimethoxy-3-pyridinyl]-2-methyl-3-phenylcyclopropane-1-carboxylate (PubChem CID 170387676) has the molecular formula C33H37NO6 and a molecular weight of 543.66 g/mol. Its IUPAC name is ethyl 1-[5-[(2S)-1-ethoxycarbonyl-2-methyl-3-phenylcyclopropyl]-2,6-dimethoxy-3-pyridinyl]-2-methyl-3-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[(2S)-1-ethoxycarbonyl-2-methyl-3-phenylcyclopropyl]-2,6-dimethoxy-3-pyridinyl]-2-methyl-3-phenylcyclopropane-1-carboxylate
PubChem CID170387676
Molecular FormulaC33H37NO6
Molecular Weight543.66 g/mol
Exact Mass543.26
IUPAC Nameethyl 1-[5-[(2S)-1-ethoxycarbonyl-2-methyl-3-phenylcyclopropyl]-2,6-dimethoxy-3-pyridinyl]-2-methyl-3-phenylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2cc(C3(C(=O)OCC)C(c4ccccc4)[C@@H]3C)c(OC)nc2OC)C(C)C1c1ccccc1
InChIInChI=1S/C33H37NO6/c1-7-39-30(35)32(20(3)26(32)22-15-11-9-12-16-22)24-19-25(29(38-6)34-28(24)37-5)33(31(36)40-8-2)21(4)27(33)23-17-13-10-14-18-23/h9-21,26-27H,7-8H2,1-6H3/t20-,21?,26?,27?,32?,33?/m0/s1
InChIKeyWYDIDHFSRZULGX-YPLDBUTDSA-N
XLogP5.57
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.66
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[5-[(2S)-1-ethoxycarbonyl-2-methyl-3-phenylcyclopropyl]-2,6-dimethoxy-3-pyridinyl]-2-methyl-3-phenylcyclopropane-1-carboxylate with MolForge

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Related Compounds

trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate
CID 23266686
ethyl 1-ethenyl-2-methyl-3-phenylcyclopropane-1-carboxylate
CID 170387940
methyl (1S,2R,3R)-2-methyl-1,3-diphenylcyclopropane-1-carboxylate
CID 102081874
ethyl (1R,2R,3R)-1-amino-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropane-1-carboxylate
CID 124746961
cis-ethyl (1S,3S)-1-(3,4-dimethylphenyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 170387519
ethyl 2-methyl-1-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 170387451
ethyl 1-amino-2-phenylcyclobutane-1-carboxylate
CID 135039689
diethyl 3-formyl-2-phenylcyclopentane-1,1-dicarboxylate
CID 72672577
tetraethyl 6,12-bis(4-methoxyphenyl)-3,9-diphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate
CID 73212305
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
trans-diethyl (2S,3S)-1-methylsulfanyl-3-phenylcyclopropane-1,2-dicarboxylate
CID 23262710
tetraethyl 3,6,9,12-tetraphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate
CID 73212303

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[(2S)-1-ethoxycarbonyl-2-methyl-3-phenylcyclopropyl]-2,6-dimethoxy-3-pyridinyl]-2-methyl-3-phenylcyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[5-[(2S)-1-ethoxycarbonyl-2-methyl-3-phenylcyclopropyl]-2,6-dimethoxy-3-pyridinyl]-2-methyl-3-phenylcyclopropane-1-carboxylate (CID 170387676) is ethyl 1-[5-[(2S)-1-ethoxycarbonyl-2-methyl-3-phenylcyclopropyl]-2,6-dimethoxy-3-pyridinyl]-2-methyl-3-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[5-[(2S)-1-ethoxycarbonyl-2-methyl-3-phenylcyclopropyl]-2,6-dimethoxy-3-pyridinyl]-2-methyl-3-phenylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[5-[(2S)-1-ethoxycarbonyl-2-methyl-3-phenylcyclopropyl]-2,6-dimethoxy-3-pyridinyl]-2-methyl-3-phenylcyclopropane-1-carboxylate is CCOC(=O)C1(c2cc(C3(C(=O)OCC)C(c4ccccc4)[C@@H]3C)c(OC)nc2OC)C(C)C1c1ccccc1.
What is the InChIKey of ethyl 1-[5-[(2S)-1-ethoxycarbonyl-2-methyl-3-phenylcyclopropyl]-2,6-dimethoxy-3-pyridinyl]-2-methyl-3-phenylcyclopropane-1-carboxylate?
The InChIKey is WYDIDHFSRZULGX-YPLDBUTDSA-N. The full InChI is InChI=1S/C33H37NO6/c1-7-39-30(35)32(20(3)26(32)22-15-11-9-12-16-22)24-19-25(29(38-6)34-28(24)37-5)33(31(36)40-8-2)21(4)27(33)23-17-13-10-14-18-23/h9-21,26-27H,7-8H2,1-6H3/t20-,21?,26?,27?,32?,33?/m0/s1.
What are the key properties of ethyl 1-[5-[(2S)-1-ethoxycarbonyl-2-methyl-3-phenylcyclopropyl]-2,6-dimethoxy-3-pyridinyl]-2-methyl-3-phenylcyclopropane-1-carboxylate?
ethyl 1-[5-[(2S)-1-ethoxycarbonyl-2-methyl-3-phenylcyclopropyl]-2,6-dimethoxy-3-pyridinyl]-2-methyl-3-phenylcyclopropane-1-carboxylate has a molecular weight of 543.66 g/mol, XLogP of 5.57, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[(2S)-1-ethoxycarbonyl-2-methyl-3-phenylcyclopropyl]-2,6-dimethoxy-3-pyridinyl]-2-methyl-3-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 170387676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).