[[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-phenylmethyl] carbonochloridate

C13H15ClFNO3 — CID 174859580

IUPAC[[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-phenylmethyl] carbonochloridate
SMILESO=C(Cl)OC(c1ccccc1)N1CCC(F)(CO)C1
InChIInChI=1S/C13H15ClFNO3/c14-12(18)19-11(10-4-2-1-3-5-10)16-7-6-13(15,8-16)9-17/h1-5,11,17H,6-9H2
InChIKeyFTVURWKRHFVBOJ-UHFFFAOYSA-N
MW287.72 g/mol
LogP2.47
Rot. Bonds4

About [[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-phenylmethyl] carbonochloridate

[[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-phenylmethyl] carbonochloridate (PubChem CID 174859580) has the molecular formula C13H15ClFNO3 and a molecular weight of 287.72 g/mol. Its IUPAC name is [[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-phenylmethyl] carbonochloridate.

Molecular Properties

Compound Name[[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-phenylmethyl] carbonochloridate
PubChem CID174859580
Molecular FormulaC13H15ClFNO3
Molecular Weight287.72 g/mol
Exact Mass287.07
IUPAC Name[[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-phenylmethyl] carbonochloridate
SMILESO=C(Cl)OC(c1ccccc1)N1CCC(F)(CO)C1
InChIInChI=1S/C13H15ClFNO3/c14-12(18)19-11(10-4-2-1-3-5-10)16-7-6-13(15,8-16)9-17/h1-5,11,17H,6-9H2
InChIKeyFTVURWKRHFVBOJ-UHFFFAOYSA-N
XLogP2.47
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[phenyl(pyrrolidin-1-yl)methyl] carbonochloridate
CID 174805703
benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 121242240
[phenyl-[4-(piperidine-4-carbonyl)piperazin-1-yl]methyl] carbonochloridate
CID 174743867
tert-butyl 4-[4-[carbonochloridoyloxy(phenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 174743869
[phenyl(pyrrolidin-1-yl)methyl] benzoate
CID 162398748
methyl (3R)-3-fluoro-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 97184677
methyl 3-fluoro-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 169407977
[[4-[(3,4-difluorobenzoyl)amino]-3-oxopiperidin-1-yl]-phenylmethyl] carbonochloridate
CID 174864993
2-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenylacetic acid
CID 67505976
2-(5-azaspiro[2.3]hexan-5-yl)-2-phenylacetic acid
CID 79687237
3-(4,4-diethylpiperidin-1-yl)-3-phenylpropanoic acid
CID 63161254
(1-benzyl-3-fluoroazetidin-3-yl)methanol
CID 146012965

Frequently Asked Questions

What is the IUPAC name of [[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-phenylmethyl] carbonochloridate?
The IUPAC name of [[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-phenylmethyl] carbonochloridate (CID 174859580) is [[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-phenylmethyl] carbonochloridate.
What is the SMILES notation for [[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-phenylmethyl] carbonochloridate?
The canonical SMILES for [[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-phenylmethyl] carbonochloridate is O=C(Cl)OC(c1ccccc1)N1CCC(F)(CO)C1.
What is the InChIKey of [[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-phenylmethyl] carbonochloridate?
The InChIKey is FTVURWKRHFVBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO3/c14-12(18)19-11(10-4-2-1-3-5-10)16-7-6-13(15,8-16)9-17/h1-5,11,17H,6-9H2.
What are the key properties of [[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-phenylmethyl] carbonochloridate?
[[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-phenylmethyl] carbonochloridate has a molecular weight of 287.72 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-phenylmethyl] carbonochloridate is sourced from PubChem (CID 174859580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).