5-amino-1-cyclopropyl-7-[(3S,4R)-3-ethyl-4-(methoxycarbonylamino)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

About 5-amino-1-cyclopropyl-7-[(3S,4R)-3-ethyl-4-(methoxycarbonylamino)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

5-amino-1-cyclopropyl-7-[(3S,4R)-3-ethyl-4-(methoxycarbonylamino)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 15729384) has the molecular formula C21H24F2N4O5 and a molecular weight of 450.44 g/mol. Its IUPAC name is 5-amino-1-cyclopropyl-7-[(3S,4R)-3-ethyl-4-(methoxycarbonylamino)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name	5-amino-1-cyclopropyl-7-[(3S,4R)-3-ethyl-4-(methoxycarbonylamino)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID	15729384
Molecular Formula	C21H24F2N4O5
Molecular Weight	450.44 g/mol
Exact Mass	450.17
IUPAC Name	5-amino-1-cyclopropyl-7-[(3S,4R)-3-ethyl-4-(methoxycarbonylamino)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILES	CC[C@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H]1NC(=O)OC
InChI	InChI=1S/C21H24F2N4O5/c1-3-9-6-26(8-12(9)25-21(31)32-2)18-14(22)16(24)13-17(15(18)23)27(10-4-5-10)7-11(19(13)28)20(29)30/h7,9-10,12H,3-6,8,24H2,1-2H3,(H,25,31)(H,29,30)/t9-,12-/m0/s1
InChIKey	IPLGRMNGRRWINI-CABZTGNLSA-N
XLogP	2.47
TPSA	126.89 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.44
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aniline', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-cyclopropyl-7-[(3S,4R)-3-ethyl-4-(methoxycarbonylamino)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 5-amino-1-cyclopropyl-7-[(3S,4R)-3-ethyl-4-(methoxycarbonylamino)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 15729384) is 5-amino-1-cyclopropyl-7-[(3S,4R)-3-ethyl-4-(methoxycarbonylamino)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 5-amino-1-cyclopropyl-7-[(3S,4R)-3-ethyl-4-(methoxycarbonylamino)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 5-amino-1-cyclopropyl-7-[(3S,4R)-3-ethyl-4-(methoxycarbonylamino)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is CC[C@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H]1NC(=O)OC.

What is the InChIKey of 5-amino-1-cyclopropyl-7-[(3S,4R)-3-ethyl-4-(methoxycarbonylamino)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is IPLGRMNGRRWINI-CABZTGNLSA-N. The full InChI is InChI=1S/C21H24F2N4O5/c1-3-9-6-26(8-12(9)25-21(31)32-2)18-14(22)16(24)13-17(15(18)23)27(10-4-5-10)7-11(19(13)28)20(29)30/h7,9-10,12H,3-6,8,24H2,1-2H3,(H,25,31)(H,29,30)/t9-,12-/m0/s1.

What are the key properties of 5-amino-1-cyclopropyl-7-[(3S,4R)-3-ethyl-4-(methoxycarbonylamino)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

5-amino-1-cyclopropyl-7-[(3S,4R)-3-ethyl-4-(methoxycarbonylamino)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 450.44 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-cyclopropyl-7-[(3S,4R)-3-ethyl-4-(methoxycarbonylamino)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 15729384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).