tert-butyl N-[1-(1-cyclopropyl-6-fluoro-4-hydroxy-8-methoxy-3-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamate

C23H30FN3O5 — CID 129196050

IUPACtert-butyl N-[1-(1-cyclopropyl-6-fluoro-4-hydroxy-8-methoxy-3-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamate
SMILESCOc1c(N2CCC(NC(=O)OC(C)(C)C)C2)c(F)cc2c(O)c(C)c(=O)n(C3CC3)c12
InChIInChI=1S/C23H30FN3O5/c1-12-19(28)15-10-16(24)18(20(31-5)17(15)27(21(12)29)14-6-7-14)26-9-8-13(11-26)25-22(30)32-23(2,3)4/h10,13-14,28H,6-9,11H2,1-5H3,(H,25,30)
InChIKeyHKJOKVUZOUWMAL-UHFFFAOYSA-N
MW447.51 g/mol
LogP3.60
Rot. Bonds4

About tert-butyl N-[1-(1-cyclopropyl-6-fluoro-4-hydroxy-8-methoxy-3-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamate

tert-butyl N-[1-(1-cyclopropyl-6-fluoro-4-hydroxy-8-methoxy-3-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamate (PubChem CID 129196050) has the molecular formula C23H30FN3O5 and a molecular weight of 447.51 g/mol. Its IUPAC name is tert-butyl N-[1-(1-cyclopropyl-6-fluoro-4-hydroxy-8-methoxy-3-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(1-cyclopropyl-6-fluoro-4-hydroxy-8-methoxy-3-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamate
PubChem CID129196050
Molecular FormulaC23H30FN3O5
Molecular Weight447.51 g/mol
Exact Mass447.22
IUPAC Nametert-butyl N-[1-(1-cyclopropyl-6-fluoro-4-hydroxy-8-methoxy-3-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamate
SMILESCOc1c(N2CCC(NC(=O)OC(C)(C)C)C2)c(F)cc2c(O)c(C)c(=O)n(C3CC3)c12
InChIInChI=1S/C23H30FN3O5/c1-12-19(28)15-10-16(24)18(20(31-5)17(15)27(21(12)29)14-6-7-14)26-9-8-13(11-26)25-22(30)32-23(2,3)4/h10,13-14,28H,6-9,11H2,1-5H3,(H,25,30)
InChIKeyHKJOKVUZOUWMAL-UHFFFAOYSA-N
XLogP3.60
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[(1S)-1-[(3R)-1-(1-cyclopropyl-6-fluoro-4-hydroxy-3,8-dimethyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate
CID 130287826
tert-butyl N-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-4-fluoropyrrolidin-3-yl]carbamate
CID 69074700
1-ethyl-6-fluoro-8-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 14773872
tert-butyl N-[2-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
CID 58944933
[5-amino-1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2,4-dioxoquinazolin-3-yl]carbamic acid
CID 154222173
ethyl 3-amino-5-fluoro-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate
CID 151847702
8-chloro-6-fluoro-1-methyl-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 54094175
tert-butyl N-[(1R)-1-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate
CID 69074390
tert-butyl N-[(3S)-1-(2-amino-6-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 53255939
5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 10623834
8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 10096830
8-chloro-1-cyclopropyl-6-fluoro-7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepan-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 163674682

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(1-cyclopropyl-6-fluoro-4-hydroxy-8-methoxy-3-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(1-cyclopropyl-6-fluoro-4-hydroxy-8-methoxy-3-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamate (CID 129196050) is tert-butyl N-[1-(1-cyclopropyl-6-fluoro-4-hydroxy-8-methoxy-3-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(1-cyclopropyl-6-fluoro-4-hydroxy-8-methoxy-3-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(1-cyclopropyl-6-fluoro-4-hydroxy-8-methoxy-3-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamate is COc1c(N2CCC(NC(=O)OC(C)(C)C)C2)c(F)cc2c(O)c(C)c(=O)n(C3CC3)c12.
What is the InChIKey of tert-butyl N-[1-(1-cyclopropyl-6-fluoro-4-hydroxy-8-methoxy-3-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamate?
The InChIKey is HKJOKVUZOUWMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O5/c1-12-19(28)15-10-16(24)18(20(31-5)17(15)27(21(12)29)14-6-7-14)26-9-8-13(11-26)25-22(30)32-23(2,3)4/h10,13-14,28H,6-9,11H2,1-5H3,(H,25,30).
What are the key properties of tert-butyl N-[1-(1-cyclopropyl-6-fluoro-4-hydroxy-8-methoxy-3-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-(1-cyclopropyl-6-fluoro-4-hydroxy-8-methoxy-3-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamate has a molecular weight of 447.51 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(1-cyclopropyl-6-fluoro-4-hydroxy-8-methoxy-3-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 129196050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).