methyl formate;phenyl(pyrrolidin-1-yl)methanone

C13H17NO3 — CID 145150279

IUPACmethyl formate;phenyl(pyrrolidin-1-yl)methanone
SMILESCOC=O.O=C(c1ccccc1)N1CCCC1
InChIInChI=1S/C11H13NO.C2H4O2/c13-11(12-8-4-5-9-12)10-6-2-1-3-7-10;1-4-2-3/h1-3,6-7H,4-5,8-9H2;2H,1H3
InChIKeyVDJZKCNQDPJKRM-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.71
Rot. Bonds2

About methyl formate;phenyl(pyrrolidin-1-yl)methanone

methyl formate;phenyl(pyrrolidin-1-yl)methanone (PubChem CID 145150279) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl formate;phenyl(pyrrolidin-1-yl)methanone.

Molecular Properties

Compound Namemethyl formate;phenyl(pyrrolidin-1-yl)methanone
PubChem CID145150279
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl formate;phenyl(pyrrolidin-1-yl)methanone
SMILESCOC=O.O=C(c1ccccc1)N1CCCC1
InChIInChI=1S/C11H13NO.C2H4O2/c13-11(12-8-4-5-9-12)10-6-2-1-3-7-10;1-4-2-3/h1-3,6-7H,4-5,8-9H2;2H,1H3
InChIKeyVDJZKCNQDPJKRM-UHFFFAOYSA-N
XLogP1.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzoyl-1,4-diazepan-1-yl)ethanone
CID 44603157
phenyl(piperidin-1-yl)methanone;sulfuryl dichloride
CID 174601511
methoxyethane;3-(pyrrolidine-1-carbonyl)benzoic acid
CID 142843675
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
4-(pyrrolidine-1-carbonyl)benzoic acid
CID 10932939
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde
CID 109044219
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
(4-phenoxyphenyl)-piperidin-1-ylmethanone
CID 112759363
(5-hydroxyazocan-1-yl)-phenylmethanone
CID 165346872
[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 36615147
3-(azetidine-1-carbonyl)benzoic acid
CID 127019188

Frequently Asked Questions

What is the IUPAC name of methyl formate;phenyl(pyrrolidin-1-yl)methanone?
The IUPAC name of methyl formate;phenyl(pyrrolidin-1-yl)methanone (CID 145150279) is methyl formate;phenyl(pyrrolidin-1-yl)methanone.
What is the SMILES notation for methyl formate;phenyl(pyrrolidin-1-yl)methanone?
The canonical SMILES for methyl formate;phenyl(pyrrolidin-1-yl)methanone is COC=O.O=C(c1ccccc1)N1CCCC1.
What is the InChIKey of methyl formate;phenyl(pyrrolidin-1-yl)methanone?
The InChIKey is VDJZKCNQDPJKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO.C2H4O2/c13-11(12-8-4-5-9-12)10-6-2-1-3-7-10;1-4-2-3/h1-3,6-7H,4-5,8-9H2;2H,1H3.
What are the key properties of methyl formate;phenyl(pyrrolidin-1-yl)methanone?
methyl formate;phenyl(pyrrolidin-1-yl)methanone has a molecular weight of 235.28 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl formate;phenyl(pyrrolidin-1-yl)methanone is sourced from PubChem (CID 145150279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).