methyl 1-[chloro(phenoxy)phosphoryl]pyrrolidine-2-carboxylate

C12H15ClNO4P — CID 76584698

IUPACmethyl 1-[chloro(phenoxy)phosphoryl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1P(=O)(Cl)Oc1ccccc1
InChIInChI=1S/C12H15ClNO4P/c1-17-12(15)11-8-5-9-14(11)19(13,16)18-10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3
InChIKeyANTRBZVKTPDNHC-UHFFFAOYSA-N
MW303.68 g/mol
LogP3.05
Rot. Bonds4

About methyl 1-[chloro(phenoxy)phosphoryl]pyrrolidine-2-carboxylate

methyl 1-[chloro(phenoxy)phosphoryl]pyrrolidine-2-carboxylate (PubChem CID 76584698) has the molecular formula C12H15ClNO4P and a molecular weight of 303.68 g/mol. Its IUPAC name is methyl 1-[chloro(phenoxy)phosphoryl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[chloro(phenoxy)phosphoryl]pyrrolidine-2-carboxylate
PubChem CID76584698
Molecular FormulaC12H15ClNO4P
Molecular Weight303.68 g/mol
Exact Mass303.04
IUPAC Namemethyl 1-[chloro(phenoxy)phosphoryl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1P(=O)(Cl)Oc1ccccc1
InChIInChI=1S/C12H15ClNO4P/c1-17-12(15)11-8-5-9-14(11)19(13,16)18-10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3
InChIKeyANTRBZVKTPDNHC-UHFFFAOYSA-N
XLogP3.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.68
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
methyl (2S)-1-benzhydrylpyrrolidine-2-carboxylate
CID 163261886
ethyl (2S)-1-[(4-methylphenoxy)-phenoxyphosphoryl]pyrrolidine-2-carboxylate
CID 58039221
methyl (2S)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate
CID 11234448
phenyl 1-methylpyrrolidine-2-carboxylate
CID 57101862
methyl 1-methylpyrrolidine-2-carboxylate
CID 529062
[chloro(phenoxy)phosphoryl] (2S)-1-phenylmethoxypyrrolidine-2-carboxylate
CID 88548190
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
methyl 1-(4-phenylphenoxy)pyrrolidine-2-carboxylate
CID 68682512
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617

Frequently Asked Questions

What is the IUPAC name of methyl 1-[chloro(phenoxy)phosphoryl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[chloro(phenoxy)phosphoryl]pyrrolidine-2-carboxylate (CID 76584698) is methyl 1-[chloro(phenoxy)phosphoryl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[chloro(phenoxy)phosphoryl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[chloro(phenoxy)phosphoryl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1P(=O)(Cl)Oc1ccccc1.
What is the InChIKey of methyl 1-[chloro(phenoxy)phosphoryl]pyrrolidine-2-carboxylate?
The InChIKey is ANTRBZVKTPDNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClNO4P/c1-17-12(15)11-8-5-9-14(11)19(13,16)18-10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3.
What are the key properties of methyl 1-[chloro(phenoxy)phosphoryl]pyrrolidine-2-carboxylate?
methyl 1-[chloro(phenoxy)phosphoryl]pyrrolidine-2-carboxylate has a molecular weight of 303.68 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[chloro(phenoxy)phosphoryl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 76584698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).