methyl (2S)-1-[1-[(3-chlorophenyl)methyl]-7-oxoazepan-4-yl]pyrrolidine-2-carboxylate

C19H25ClN2O3 — CID 126462190

IUPACmethyl (2S)-1-[1-[(3-chlorophenyl)methyl]-7-oxoazepan-4-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C1CCC(=O)N(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C19H25ClN2O3/c1-25-19(24)17-6-3-10-22(17)16-7-8-18(23)21(11-9-16)13-14-4-2-5-15(20)12-14/h2,4-5,12,16-17H,3,6-11,13H2,1H3/t16?,17-/m0/s1
InChIKeyGZGQLLMVJSAGKK-DJNXLDHESA-N
MW364.87 g/mol
LogP2.86
Rot. Bonds4

About methyl (2S)-1-[1-[(3-chlorophenyl)methyl]-7-oxoazepan-4-yl]pyrrolidine-2-carboxylate

methyl (2S)-1-[1-[(3-chlorophenyl)methyl]-7-oxoazepan-4-yl]pyrrolidine-2-carboxylate (PubChem CID 126462190) has the molecular formula C19H25ClN2O3 and a molecular weight of 364.87 g/mol. Its IUPAC name is methyl (2S)-1-[1-[(3-chlorophenyl)methyl]-7-oxoazepan-4-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[1-[(3-chlorophenyl)methyl]-7-oxoazepan-4-yl]pyrrolidine-2-carboxylate
PubChem CID126462190
Molecular FormulaC19H25ClN2O3
Molecular Weight364.87 g/mol
Exact Mass364.16
IUPAC Namemethyl (2S)-1-[1-[(3-chlorophenyl)methyl]-7-oxoazepan-4-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C1CCC(=O)N(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C19H25ClN2O3/c1-25-19(24)17-6-3-10-22(17)16-7-8-18(23)21(11-9-16)13-14-4-2-5-15(20)12-14/h2,4-5,12,16-17H,3,6-11,13H2,1H3/t16?,17-/m0/s1
InChIKeyGZGQLLMVJSAGKK-DJNXLDHESA-N
XLogP2.86
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.87
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-chlorophenyl)methyl]-6-oxopiperidine-2-carboxylic acid
CID 91812161
methyl (3S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 91664291
methyl (2S,4R)-1-[(3-chlorophenyl)methyl]-4-hydroxypiperidine-2-carboxylate
CID 133118121
methyl 1-(1-benzylpiperidin-3-yl)azetidine-2-carboxylate
CID 115937759
5-[2-(hydroxymethyl)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]azepan-2-one
CID 126466793
methyl (2S)-1-cycloheptylpyrrolidine-2-carboxylate;propane
CID 178021629
1-[(3-chlorophenyl)methyl]-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111176415
methyl 1-benzyl-6-oxopiperidine-2-carboxylate
CID 23525582
[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]azanium chloride
CID 10934236
1-[(3-chlorophenyl)methyl]piperidine-2-carboxamide
CID 21105013
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
methyl (2S)-1-[1-[(5-fluoro-2-hydroxyphenyl)methyl]piperidin-4-yl]pyrrolidine-2-carboxylate
CID 138014171

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[1-[(3-chlorophenyl)methyl]-7-oxoazepan-4-yl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[1-[(3-chlorophenyl)methyl]-7-oxoazepan-4-yl]pyrrolidine-2-carboxylate (CID 126462190) is methyl (2S)-1-[1-[(3-chlorophenyl)methyl]-7-oxoazepan-4-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[1-[(3-chlorophenyl)methyl]-7-oxoazepan-4-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[1-[(3-chlorophenyl)methyl]-7-oxoazepan-4-yl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C1CCC(=O)N(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of methyl (2S)-1-[1-[(3-chlorophenyl)methyl]-7-oxoazepan-4-yl]pyrrolidine-2-carboxylate?
The InChIKey is GZGQLLMVJSAGKK-DJNXLDHESA-N. The full InChI is InChI=1S/C19H25ClN2O3/c1-25-19(24)17-6-3-10-22(17)16-7-8-18(23)21(11-9-16)13-14-4-2-5-15(20)12-14/h2,4-5,12,16-17H,3,6-11,13H2,1H3/t16?,17-/m0/s1.
What are the key properties of methyl (2S)-1-[1-[(3-chlorophenyl)methyl]-7-oxoazepan-4-yl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[1-[(3-chlorophenyl)methyl]-7-oxoazepan-4-yl]pyrrolidine-2-carboxylate has a molecular weight of 364.87 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[1-[(3-chlorophenyl)methyl]-7-oxoazepan-4-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 126462190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).