methyl (2R)-1-[4-(3-methylbutoxy)benzoyl]pyrrolidine-2-carboxylate

C18H25NO4 — CID 908918

IUPACmethyl (2R)-1-[4-(3-methylbutoxy)benzoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1C(=O)c1ccc(OCCC(C)C)cc1
InChIInChI=1S/C18H25NO4/c1-13(2)10-12-23-15-8-6-14(7-9-15)17(20)19-11-4-5-16(19)18(21)22-3/h6-9,13,16H,4-5,10-12H2,1-3H3/t16-/m1/s1
InChIKeyXZWUXRHXGAHEBM-MRXNPFEDSA-N
MW319.40 g/mol
LogP2.89
Rot. Bonds6

About methyl (2R)-1-[4-(3-methylbutoxy)benzoyl]pyrrolidine-2-carboxylate

methyl (2R)-1-[4-(3-methylbutoxy)benzoyl]pyrrolidine-2-carboxylate (PubChem CID 908918) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is methyl (2R)-1-[4-(3-methylbutoxy)benzoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-[4-(3-methylbutoxy)benzoyl]pyrrolidine-2-carboxylate
PubChem CID908918
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Namemethyl (2R)-1-[4-(3-methylbutoxy)benzoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1C(=O)c1ccc(OCCC(C)C)cc1
InChIInChI=1S/C18H25NO4/c1-13(2)10-12-23-15-8-6-14(7-9-15)17(20)19-11-4-5-16(19)18(21)22-3/h6-9,13,16H,4-5,10-12H2,1-3H3/t16-/m1/s1
InChIKeyXZWUXRHXGAHEBM-MRXNPFEDSA-N
XLogP2.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-1-[4-(2-methylpropoxy)benzoyl]pyrrolidine-2-carboxylate
CID 908839
methyl (2S)-1-(4-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylate
CID 908743
methyl 1-[4-(3-hydroxyprop-1-ynyl)benzoyl]pyrrolidine-2-carboxylate
CID 60816559
methyl (2R)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxylate
CID 833629
ethyl (2S)-1-(4-decoxybenzoyl)pyrrolidine-2-carboxylate
CID 56622228
methyl 1-[4-(hydroxymethyl)benzoyl]piperidine-2-carboxylate
CID 115535703
1-[4-(3-methylbutoxy)benzoyl]piperidine-3-carbohydrazide
CID 54793981
methyl 1-[4-(methoxymethyl)benzoyl]piperidine-2-carboxylate
CID 115280090
(2S)-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 818098
3-amino-N-[[1-[4-(3-methylbutoxy)benzoyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120578236
methyl 1-(4-phenyldiazenylbenzoyl)pyrrolidine-2-carboxylate
CID 610761
azepan-1-yl-[1-[4-(3-methylbutoxy)benzoyl]piperidin-4-yl]methanone
CID 134029878

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[4-(3-methylbutoxy)benzoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-[4-(3-methylbutoxy)benzoyl]pyrrolidine-2-carboxylate (CID 908918) is methyl (2R)-1-[4-(3-methylbutoxy)benzoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-[4-(3-methylbutoxy)benzoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-[4-(3-methylbutoxy)benzoyl]pyrrolidine-2-carboxylate is COC(=O)[C@H]1CCCN1C(=O)c1ccc(OCCC(C)C)cc1.
What is the InChIKey of methyl (2R)-1-[4-(3-methylbutoxy)benzoyl]pyrrolidine-2-carboxylate?
The InChIKey is XZWUXRHXGAHEBM-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H25NO4/c1-13(2)10-12-23-15-8-6-14(7-9-15)17(20)19-11-4-5-16(19)18(21)22-3/h6-9,13,16H,4-5,10-12H2,1-3H3/t16-/m1/s1.
What are the key properties of methyl (2R)-1-[4-(3-methylbutoxy)benzoyl]pyrrolidine-2-carboxylate?
methyl (2R)-1-[4-(3-methylbutoxy)benzoyl]pyrrolidine-2-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-[4-(3-methylbutoxy)benzoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 908918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).