methyl N-[(3S,4S)-1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4-methylpyrrolidin-3-yl]carbamate

C19H25FN4O5 — CID 70197333

IUPACmethyl N-[(3S,4S)-1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4-methylpyrrolidin-3-yl]carbamate
SMILESCOC(=O)N[C@@H]1CN(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)C[C@@H]1C
InChIInChI=1S/C19H25FN4O5/c1-11-8-23(10-16(11)22-18(26)28-3)17-5-4-13(6-15(17)20)24-9-14(29-19(24)27)7-21-12(2)25/h4-6,11,14,16H,7-10H2,1-3H3,(H,21,25)(H,22,26)/t11-,14-,16+/m0/s1
InChIKeyKYWQBJJIXCJVAC-HZUKXOBISA-N
MW408.43 g/mol
LogP1.47
Rot. Bonds5

About methyl N-[(3S,4S)-1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4-methylpyrrolidin-3-yl]carbamate

methyl N-[(3S,4S)-1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4-methylpyrrolidin-3-yl]carbamate (PubChem CID 70197333) has the molecular formula C19H25FN4O5 and a molecular weight of 408.43 g/mol. Its IUPAC name is methyl N-[(3S,4S)-1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4-methylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3S,4S)-1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4-methylpyrrolidin-3-yl]carbamate
PubChem CID70197333
Molecular FormulaC19H25FN4O5
Molecular Weight408.43 g/mol
Exact Mass408.18
IUPAC Namemethyl N-[(3S,4S)-1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4-methylpyrrolidin-3-yl]carbamate
SMILESCOC(=O)N[C@@H]1CN(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)C[C@@H]1C
InChIInChI=1S/C19H25FN4O5/c1-11-8-23(10-16(11)22-18(26)28-3)17-5-4-13(6-15(17)20)24-9-14(29-19(24)27)7-21-12(2)25/h4-6,11,14,16H,7-10H2,1-3H3,(H,21,25)(H,22,26)/t11-,14-,16+/m0/s1
InChIKeyKYWQBJJIXCJVAC-HZUKXOBISA-N
XLogP1.47
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4-methylpyrrolidin-3-yl]-2-hydroxyacetamide
CID 18629639
methyl N-[(3R,4R)-1-[2-fluoro-4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)phenyl]-4-methylpyrrolidin-3-yl]carbamate
CID 173302482
ethyl N-[(3R,4R)-1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4-hydroxypyrrolidin-3-yl]carbamate
CID 70195667
N-[[(5S)-3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 15381194
N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189
N-[[(5S)-3-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11290525
N-[[3-[4-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142224217
N-[[(5S)-3-[3-fluoro-4-[(1R,5S)-6-methyl-7-oxo-3-azabicyclo[3.1.1]heptan-3-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10904865
N-[[(5S)-3-[3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 18391862
N-[[3-[3-fluoro-4-[3-(methoxymethylidene)azetidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 70197464
tert-butyl 3-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 20771012
N-[[(5S)-3-[4-[3-(difluoromethylidene)azetidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 70196493

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S,4S)-1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4-methylpyrrolidin-3-yl]carbamate?
The IUPAC name of methyl N-[(3S,4S)-1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4-methylpyrrolidin-3-yl]carbamate (CID 70197333) is methyl N-[(3S,4S)-1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4-methylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for methyl N-[(3S,4S)-1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4-methylpyrrolidin-3-yl]carbamate?
The canonical SMILES for methyl N-[(3S,4S)-1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4-methylpyrrolidin-3-yl]carbamate is COC(=O)N[C@@H]1CN(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)C[C@@H]1C.
What is the InChIKey of methyl N-[(3S,4S)-1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4-methylpyrrolidin-3-yl]carbamate?
The InChIKey is KYWQBJJIXCJVAC-HZUKXOBISA-N. The full InChI is InChI=1S/C19H25FN4O5/c1-11-8-23(10-16(11)22-18(26)28-3)17-5-4-13(6-15(17)20)24-9-14(29-19(24)27)7-21-12(2)25/h4-6,11,14,16H,7-10H2,1-3H3,(H,21,25)(H,22,26)/t11-,14-,16+/m0/s1.
What are the key properties of methyl N-[(3S,4S)-1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4-methylpyrrolidin-3-yl]carbamate?
methyl N-[(3S,4S)-1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4-methylpyrrolidin-3-yl]carbamate has a molecular weight of 408.43 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3S,4S)-1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4-methylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 70197333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).