methyl 4-[[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]amino]-4-oxobutanoate

C16H26N2O4 — CID 45223728

IUPACmethyl 4-[[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC1CC(=O)N(CC2CCCCC2)C1
InChIInChI=1S/C16H26N2O4/c1-22-16(21)8-7-14(19)17-13-9-15(20)18(11-13)10-12-5-3-2-4-6-12/h12-13H,2-11H2,1H3,(H,17,19)
InChIKeyPFJIECJZYNVDOC-UHFFFAOYSA-N
MW310.39 g/mol
LogP1.24
Rot. Bonds6

About methyl 4-[[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]amino]-4-oxobutanoate

methyl 4-[[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]amino]-4-oxobutanoate (PubChem CID 45223728) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is methyl 4-[[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]amino]-4-oxobutanoate
PubChem CID45223728
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Namemethyl 4-[[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC1CC(=O)N(CC2CCCCC2)C1
InChIInChI=1S/C16H26N2O4/c1-22-16(21)8-7-14(19)17-13-9-15(20)18(11-13)10-12-5-3-2-4-6-12/h12-13H,2-11H2,1H3,(H,17,19)
InChIKeyPFJIECJZYNVDOC-UHFFFAOYSA-N
XLogP1.24
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 4-[[2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate
CID 45205544
N-[1-(cyclohexylmethyl)-5-oxo-3-pyrrolidinyl]tetrahydro-2H-pyran-4-carboxamide
CID 45227367
ethyl N-({[1-(cyclohexylmethyl)-5-oxo-3-pyrrolidinyl]amino}carbonyl)-beta-alaninate
CID 45251897
4-[(3S,4R)-3-(2-methylpropanoyl)-4-(propan-2-ylamino)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 132011334
methyl 1-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 2238241
methyl 1-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 2238243
methyl 2-[(2R)-1-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8562163
methyl 2-[(2R)-1-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8562172
methyl 2-[(2R)-1-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8562188
methyl 2-[(2R)-1-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8562201
methyl 2-[(2S)-1-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 11929719
methyl 2-[(2S)-1-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 11929720

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]amino]-4-oxobutanoate (CID 45223728) is methyl 4-[[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]amino]-4-oxobutanoate is COC(=O)CCC(=O)NC1CC(=O)N(CC2CCCCC2)C1.
What is the InChIKey of methyl 4-[[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]amino]-4-oxobutanoate?
The InChIKey is PFJIECJZYNVDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-22-16(21)8-7-14(19)17-13-9-15(20)18(11-13)10-12-5-3-2-4-6-12/h12-13H,2-11H2,1H3,(H,17,19).
What are the key properties of methyl 4-[[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]amino]-4-oxobutanoate?
methyl 4-[[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]amino]-4-oxobutanoate has a molecular weight of 310.39 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 45223728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).