[3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid

C16H18FN3O5 — CID 126483798

IUPAC[3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid
SMILESO=C(O)NCC1CN(c2ccc(N3CC4(COC4)C3)c(F)c2)C(=O)O1
InChIInChI=1S/C16H18FN3O5/c17-12-3-10(20-5-11(25-15(20)23)4-18-14(21)22)1-2-13(12)19-6-16(7-19)8-24-9-16/h1-3,11,18H,4-9H2,(H,21,22)
InChIKeyMDAUGMZUEQFNCY-UHFFFAOYSA-N
MW351.33 g/mol
LogP1.26
Rot. Bonds4

About [3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid

[3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid (PubChem CID 126483798) has the molecular formula C16H18FN3O5 and a molecular weight of 351.33 g/mol. Its IUPAC name is [3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid.

Molecular Properties

Compound Name[3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid
PubChem CID126483798
Molecular FormulaC16H18FN3O5
Molecular Weight351.33 g/mol
Exact Mass351.12
IUPAC Name[3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid
SMILESO=C(O)NCC1CN(c2ccc(N3CC4(COC4)C3)c(F)c2)C(=O)O1
InChIInChI=1S/C16H18FN3O5/c17-12-3-10(20-5-11(25-15(20)23)4-18-14(21)22)1-2-13(12)19-6-16(7-19)8-24-9-16/h1-3,11,18H,4-9H2,(H,21,22)
InChIKeyMDAUGMZUEQFNCY-UHFFFAOYSA-N
XLogP1.26
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 126496189
(5S)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one
CID 126495110
1-(4-cyanophenyl)-3-[[(5S)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiourea
CID 134144709
methyl N-[[(5S)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 126494437
[(5S)-3-[4-[(3aR,6aS)-6a-cyclopropyl-2-oxo-3,3a,4,6-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid
CID 155319483
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-(3a,6a-dimethyl-2-oxo-1,3,4,6-tetrahydropyrrolo[3,4-d]imidazol-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 155725001
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-[[3-[3,5-difluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclobutanecarboxamide
CID 135148500
N-[[(5S)-3-[4-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 155514022
2-amino-N-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10338067

Frequently Asked Questions

What is the IUPAC name of [3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid?
The IUPAC name of [3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid (CID 126483798) is [3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid.
What is the SMILES notation for [3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid?
The canonical SMILES for [3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid is O=C(O)NCC1CN(c2ccc(N3CC4(COC4)C3)c(F)c2)C(=O)O1.
What is the InChIKey of [3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid?
The InChIKey is MDAUGMZUEQFNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O5/c17-12-3-10(20-5-11(25-15(20)23)4-18-14(21)22)1-2-13(12)19-6-16(7-19)8-24-9-16/h1-3,11,18H,4-9H2,(H,21,22).
What are the key properties of [3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid?
[3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid has a molecular weight of 351.33 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid is sourced from PubChem (CID 126483798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).