7-[(3R,4R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C27H35FN4O7 — CID 15537057

IUPAC7-[(3R,4R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C27H35FN4O7/c1-26(2,3)38-24(36)29-18-12-31(13-19(18)30-25(37)39-27(4,5)6)21-10-20-15(9-17(21)28)22(33)16(23(34)35)11-32(20)14-7-8-14/h9-11,14,18-19H,7-8,12-13H2,1-6H3,(H,29,36)(H,30,37)(H,34,35)/t18-,19-/m1/s1
InChIKeyVLMUIZMHCVYZGW-RTBURBONSA-N
MW546.60 g/mol
LogP3.78
Rot. Bonds5

About 7-[(3R,4R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[(3R,4R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 15537057) has the molecular formula C27H35FN4O7 and a molecular weight of 546.60 g/mol. Its IUPAC name is 7-[(3R,4R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[(3R,4R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID15537057
Molecular FormulaC27H35FN4O7
Molecular Weight546.60 g/mol
Exact Mass546.25
IUPAC Name7-[(3R,4R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C27H35FN4O7/c1-26(2,3)38-24(36)29-18-12-31(13-19(18)30-25(37)39-27(4,5)6)21-10-20-15(9-17(21)28)22(33)16(23(34)35)11-32(20)14-7-8-14/h9-11,14,18-19H,7-8,12-13H2,1-6H3,(H,29,36)(H,30,37)(H,34,35)/t18-,19-/m1/s1
InChIKeyVLMUIZMHCVYZGW-RTBURBONSA-N
XLogP3.78
TPSA139.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.60
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-[(3R,4R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-6-fluoro-7-(4-hydroxy-3,5-dimethylpiperidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10109937
1-cyclopropyl-7-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 45482297
1-cyclopropyl-6-fluoro-7-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 91008490
1-cyclopropyl-7-[4-(3,3-dimethyl-2-oxobutyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 13326831
8-chloro-1-cyclopropyl-6-fluoro-7-[(3R,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 70418522
1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 15670687
1-cyclopropyl-6-fluoro-7-(4-iodopiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 129154415
1-cyclopropyl-6,8-difluoro-7-[(1S,5S,6R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[4.1.0]heptan-3-yl]-4-oxoquinoline-3-carboxylic acid
CID 54172757
6-fluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid
CID 10550743
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;methanesulfonic acid
CID 46190771
copper;1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118913911
1-cyclopropyl-7-(2,4-dimethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 70465872

Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[(3R,4R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 15537057) is 7-[(3R,4R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[(3R,4R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[(3R,4R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is CC(C)(C)OC(=O)N[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of 7-[(3R,4R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is VLMUIZMHCVYZGW-RTBURBONSA-N. The full InChI is InChI=1S/C27H35FN4O7/c1-26(2,3)38-24(36)29-18-12-31(13-19(18)30-25(37)39-27(4,5)6)21-10-20-15(9-17(21)28)22(33)16(23(34)35)11-32(20)14-7-8-14/h9-11,14,18-19H,7-8,12-13H2,1-6H3,(H,29,36)(H,30,37)(H,34,35)/t18-,19-/m1/s1.
What are the key properties of 7-[(3R,4R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
7-[(3R,4R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 546.60 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,4R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 15537057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).