tert-butyl 3-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-2-oxoimidazolidine-1-carboxylate

C17H22ClFN2O4 — CID 164851611

IUPACtert-butyl 3-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-2-oxoimidazolidine-1-carboxylate
SMILESC[C@@H](c1cc(F)cc(Cl)c1CO)N1CCN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C17H22ClFN2O4/c1-10(12-7-11(19)8-14(18)13(12)9-22)20-5-6-21(15(20)23)16(24)25-17(2,3)4/h7-8,10,22H,5-6,9H2,1-4H3/t10-/m0/s1
InChIKeySRSRIPBLBAZAAT-JTQLQIEISA-N
MW372.82 g/mol
LogP3.71
Rot. Bonds3

About tert-butyl 3-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-2-oxoimidazolidine-1-carboxylate

tert-butyl 3-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-2-oxoimidazolidine-1-carboxylate (PubChem CID 164851611) has the molecular formula C17H22ClFN2O4 and a molecular weight of 372.82 g/mol. Its IUPAC name is tert-butyl 3-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-2-oxoimidazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-2-oxoimidazolidine-1-carboxylate
PubChem CID164851611
Molecular FormulaC17H22ClFN2O4
Molecular Weight372.82 g/mol
Exact Mass372.13
IUPAC Nametert-butyl 3-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-2-oxoimidazolidine-1-carboxylate
SMILESC[C@@H](c1cc(F)cc(Cl)c1CO)N1CCN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C17H22ClFN2O4/c1-10(12-7-11(19)8-14(18)13(12)9-22)20-5-6-21(15(20)23)16(24)25-17(2,3)4/h7-8,10,22H,5-6,9H2,1-4H3/t10-/m0/s1
InChIKeySRSRIPBLBAZAAT-JTQLQIEISA-N
XLogP3.71
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.82
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-2-oxoimidazolidine-1-carboxylate with MolForge

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Related Compounds

1-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3-hydroxypyrrolidin-2-one
CID 175192496
tert-butyl 3-(2-hydroxyethyl)-2-oxoimidazolidine-1-carboxylate
CID 23154589
(5S)-1-[(1S)-1-[3-chloro-2-(chloromethyl)-5-fluorophenyl]ethyl]-5-hydroxypiperidin-2-one
CID 162715395
(5R)-1-[(1S)-1-[3-chloro-2-(chloromethyl)-5-fluorophenyl]ethyl]-4,5-dimethylpiperazine-2,3-dione
CID 162715378
tert-butyl 4-(hydroxymethyl)-5-methyl-2,3-dihydropyrrole-1-carboxylate
CID 132527370
tert-butyl 4-[(2-chloro-4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103730126
tert-butyl 4-[(4-fluorophenyl)methyl]-2,3-dihydroquinoxaline-1-carboxylate
CID 170439481
tert-butyl 3-(2-chloropyrimidin-4-yl)-2-oxoimidazolidine-1-carboxylate
CID 138595647
tert-butyl N-[(1S)-1-(2-chloro-5-fluorophenyl)-2-hydroxyethyl]carbamate
CID 125497690
tert-butyl 5-chloro-6-fluoro-3-(hydroxymethyl)indole-1-carboxylate
CID 118084237
tert-butyl 4-[(1S)-1-(3,5-difluorophenyl)ethyl]-4-fluoropiperidine-1-carboxylate
CID 163385674
tert-butyl 4-[(2-chloro-4-fluorophenyl)methoxy]piperidine-1-carboxylate
CID 118110637

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-2-oxoimidazolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-2-oxoimidazolidine-1-carboxylate (CID 164851611) is tert-butyl 3-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-2-oxoimidazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-2-oxoimidazolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-2-oxoimidazolidine-1-carboxylate is C[C@@H](c1cc(F)cc(Cl)c1CO)N1CCN(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 3-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-2-oxoimidazolidine-1-carboxylate?
The InChIKey is SRSRIPBLBAZAAT-JTQLQIEISA-N. The full InChI is InChI=1S/C17H22ClFN2O4/c1-10(12-7-11(19)8-14(18)13(12)9-22)20-5-6-21(15(20)23)16(24)25-17(2,3)4/h7-8,10,22H,5-6,9H2,1-4H3/t10-/m0/s1.
What are the key properties of tert-butyl 3-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-2-oxoimidazolidine-1-carboxylate?
tert-butyl 3-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-2-oxoimidazolidine-1-carboxylate has a molecular weight of 372.82 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1S)-1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-2-oxoimidazolidine-1-carboxylate is sourced from PubChem (CID 164851611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).