[phenyl(pyrrolidin-1-yl)methyl] carbonochloridate

C12H14ClNO2 — CID 174805703

IUPAC[phenyl(pyrrolidin-1-yl)methyl] carbonochloridate
SMILESO=C(Cl)OC(c1ccccc1)N1CCCC1
InChIInChI=1S/C12H14ClNO2/c13-12(15)16-11(14-8-4-5-9-14)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2
InChIKeyRCWJROSKNQUQDG-UHFFFAOYSA-N
MW239.70 g/mol
LogP3.16
Rot. Bonds3

About [phenyl(pyrrolidin-1-yl)methyl] carbonochloridate

[phenyl(pyrrolidin-1-yl)methyl] carbonochloridate (PubChem CID 174805703) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is [phenyl(pyrrolidin-1-yl)methyl] carbonochloridate.

Molecular Properties

Compound Name[phenyl(pyrrolidin-1-yl)methyl] carbonochloridate
PubChem CID174805703
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name[phenyl(pyrrolidin-1-yl)methyl] carbonochloridate
SMILESO=C(Cl)OC(c1ccccc1)N1CCCC1
InChIInChI=1S/C12H14ClNO2/c13-12(15)16-11(14-8-4-5-9-14)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2
InChIKeyRCWJROSKNQUQDG-UHFFFAOYSA-N
XLogP3.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[phenyl(pyrrolidin-1-yl)methyl] benzoate
CID 162398748
[phenyl-[4-(piperidine-4-carbonyl)piperazin-1-yl]methyl] carbonochloridate
CID 174743867
[[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-phenylmethyl] carbonochloridate
CID 174859580
[phenyl(piperidin-1-yl)methyl] formate;dihydrochloride
CID 174693585
tert-butyl 4-[4-[carbonochloridoyloxy(phenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 174743869
[[4-[(3,4-difluorobenzoyl)amino]-3-oxopiperidin-1-yl]-phenylmethyl] carbonochloridate
CID 174864993
2-(azocan-1-yl)-2-phenylacetamide
CID 42889497
propan-2-yl 2-phenyl-2-piperidin-1-ylacetate
CID 85412876
methyl 2-phenyl-2-piperidin-1-ylacetate
CID 12957460
[(3-carbonofluoridoylpiperidin-1-yl)-phenylmethyl] formate
CID 174926147
2-phenyl-2-piperidin-1-ylacetamide;hydrochloride
CID 138401908
2-phenyl-1-piperidin-1-yl-2-pyrrolidin-1-ylethanone
CID 47010733

Frequently Asked Questions

What is the IUPAC name of [phenyl(pyrrolidin-1-yl)methyl] carbonochloridate?
The IUPAC name of [phenyl(pyrrolidin-1-yl)methyl] carbonochloridate (CID 174805703) is [phenyl(pyrrolidin-1-yl)methyl] carbonochloridate.
What is the SMILES notation for [phenyl(pyrrolidin-1-yl)methyl] carbonochloridate?
The canonical SMILES for [phenyl(pyrrolidin-1-yl)methyl] carbonochloridate is O=C(Cl)OC(c1ccccc1)N1CCCC1.
What is the InChIKey of [phenyl(pyrrolidin-1-yl)methyl] carbonochloridate?
The InChIKey is RCWJROSKNQUQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c13-12(15)16-11(14-8-4-5-9-14)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2.
What are the key properties of [phenyl(pyrrolidin-1-yl)methyl] carbonochloridate?
[phenyl(pyrrolidin-1-yl)methyl] carbonochloridate has a molecular weight of 239.70 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [phenyl(pyrrolidin-1-yl)methyl] carbonochloridate is sourced from PubChem (CID 174805703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).