ethyl 1-cyclopropyl-6,7-difluoro-8-[2-[(2R,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]ethoxy]-4-oxoquinoline-3-carboxylate

C30H32F2N2O6 — CID 66600271

IUPACethyl 1-cyclopropyl-6,7-difluoro-8-[2-[(2R,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]ethoxy]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(OCC[C@H]3C[C@@H](C)CN3C(=O)OCc3ccccc3)c(F)c(F)cc2c1=O
InChIInChI=1S/C30H32F2N2O6/c1-3-38-29(36)23-16-33(20-9-10-20)26-22(27(23)35)14-24(31)25(32)28(26)39-12-11-21-13-18(2)15-34(21)30(37)40-17-19-7-5-4-6-8-19/h4-8,14,16,18,20-21H,3,9-13,15,17H2,1-2H3/t18-,21+/m1/s1
InChIKeyOZNAMVYJCXRPFN-NQIIRXRSSA-N
MW554.59 g/mol
LogP5.61
Rot. Bonds9

About ethyl 1-cyclopropyl-6,7-difluoro-8-[2-[(2R,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]ethoxy]-4-oxoquinoline-3-carboxylate

ethyl 1-cyclopropyl-6,7-difluoro-8-[2-[(2R,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]ethoxy]-4-oxoquinoline-3-carboxylate (PubChem CID 66600271) has the molecular formula C30H32F2N2O6 and a molecular weight of 554.59 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-6,7-difluoro-8-[2-[(2R,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]ethoxy]-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclopropyl-6,7-difluoro-8-[2-[(2R,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]ethoxy]-4-oxoquinoline-3-carboxylate
PubChem CID66600271
Molecular FormulaC30H32F2N2O6
Molecular Weight554.59 g/mol
Exact Mass554.22
IUPAC Nameethyl 1-cyclopropyl-6,7-difluoro-8-[2-[(2R,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]ethoxy]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(OCC[C@H]3C[C@@H](C)CN3C(=O)OCc3ccccc3)c(F)c(F)cc2c1=O
InChIInChI=1S/C30H32F2N2O6/c1-3-38-29(36)23-16-33(20-9-10-20)26-22(27(23)35)14-24(31)25(32)28(26)39-12-11-21-13-18(2)15-34(21)30(37)40-17-19-7-5-4-6-8-19/h4-8,14,16,18,20-21H,3,9-13,15,17H2,1-2H3/t18-,21+/m1/s1
InChIKeyOZNAMVYJCXRPFN-NQIIRXRSSA-N
XLogP5.61
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.59
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-cyclopropyl-6,7-difluoro-8-[2-[(2R,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]ethoxy]-4-oxoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 8-bromo-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 11046932
ethyl 1-cyclopropyl-8-ethenyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 19371459
ethyl 1-cyclopropyl-6,7-difluoro-4-oxo-8-[(4S)-7-oxo-4-(phenylmethoxycarbonylamino)oct-1-ynyl]quinoline-3-carboxylate
CID 66600443
ethyl 1-cyclopropyl-6,8-difluoro-7-iodo-4-oxoquinoline-3-carboxylate
CID 10669733
ethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(2-methoxy-2-oxo-1,1-diphenylethyl)-4-oxoquinoline-3-carboxylate
CID 54148077
ethyl 1-[acetyl(methyl)amino]-6,7-difluoro-4-oxo-8-phenylmethoxyquinoline-3-carboxylate
CID 139603816
ethyl 1-cyclopropyl-6,7-difluoro-8-[3-[(2R,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate
CID 123438615
ethyl 1-cyclopropyl-6,7-difluoro-8-[[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]methyl]-4-oxoquinoline-3-carboxylate
CID 70953107
ethyl 4-oxo-1-[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]-1,8-naphthyridine-3-carboxylate
CID 139840840
ethyl 7-(3-acetamido-2-methylazetidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate
CID 54417815
ethyl 1-cyclopropyl-8-ethoxy-6-fluoro-4-oxo-7-(1-prop-2-enoxycarbonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)quinoline-3-carboxylate
CID 91994037
ethyl 1-cyclopropyl-7,8,9-trifluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate
CID 18549164

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-6,7-difluoro-8-[2-[(2R,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]ethoxy]-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-cyclopropyl-6,7-difluoro-8-[2-[(2R,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]ethoxy]-4-oxoquinoline-3-carboxylate (CID 66600271) is ethyl 1-cyclopropyl-6,7-difluoro-8-[2-[(2R,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]ethoxy]-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclopropyl-6,7-difluoro-8-[2-[(2R,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]ethoxy]-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-cyclopropyl-6,7-difluoro-8-[2-[(2R,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]ethoxy]-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2c(OCC[C@H]3C[C@@H](C)CN3C(=O)OCc3ccccc3)c(F)c(F)cc2c1=O.
What is the InChIKey of ethyl 1-cyclopropyl-6,7-difluoro-8-[2-[(2R,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]ethoxy]-4-oxoquinoline-3-carboxylate?
The InChIKey is OZNAMVYJCXRPFN-NQIIRXRSSA-N. The full InChI is InChI=1S/C30H32F2N2O6/c1-3-38-29(36)23-16-33(20-9-10-20)26-22(27(23)35)14-24(31)25(32)28(26)39-12-11-21-13-18(2)15-34(21)30(37)40-17-19-7-5-4-6-8-19/h4-8,14,16,18,20-21H,3,9-13,15,17H2,1-2H3/t18-,21+/m1/s1.
What are the key properties of ethyl 1-cyclopropyl-6,7-difluoro-8-[2-[(2R,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]ethoxy]-4-oxoquinoline-3-carboxylate?
ethyl 1-cyclopropyl-6,7-difluoro-8-[2-[(2R,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]ethoxy]-4-oxoquinoline-3-carboxylate has a molecular weight of 554.59 g/mol, XLogP of 5.61, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclopropyl-6,7-difluoro-8-[2-[(2R,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]ethoxy]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 66600271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).