methyl 4-[[2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]acetyl]amino]butanoate

C14H26N2O4 — CID 94449392

IUPACmethyl 4-[[2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CN1CCC[C@H]1CCCO
InChIInChI=1S/C14H26N2O4/c1-20-14(19)7-2-8-15-13(18)11-16-9-3-5-12(16)6-4-10-17/h12,17H,2-11H2,1H3,(H,15,18)/t12-/m0/s1
InChIKeyPQWNWWSRFQGYPJ-LBPRGKRZSA-N
MW286.37 g/mol
LogP0.29
Rot. Bonds9

About methyl 4-[[2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]acetyl]amino]butanoate

methyl 4-[[2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]acetyl]amino]butanoate (PubChem CID 94449392) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is methyl 4-[[2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]acetyl]amino]butanoate
PubChem CID94449392
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Namemethyl 4-[[2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CN1CCC[C@H]1CCCO
InChIInChI=1S/C14H26N2O4/c1-20-14(19)7-2-8-15-13(18)11-16-9-3-5-12(16)6-4-10-17/h12,17H,2-11H2,1H3,(H,15,18)/t12-/m0/s1
InChIKeyPQWNWWSRFQGYPJ-LBPRGKRZSA-N
XLogP0.29
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-acetamidoethyl)-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]acetamide
CID 55076268
ethyl 4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]butanoate
CID 78942507
methyl 4-[[2-[3-(2-hydroxyethyl)piperidin-1-yl]acetyl]amino]butanoate
CID 62358151
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-(3-methoxypropyl)acetamide
CID 62014539
N-tert-butyl-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]acetamide
CID 62468848
methyl 4-[[2-[3-(hydroxymethyl)piperidin-1-yl]acetyl]amino]butanoate
CID 60672200
2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-N-(2-methylpropylcarbamoyl)acetamide
CID 62469419
2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-N-methyl-N-[2-oxo-2-(propylamino)ethyl]acetamide
CID 62466919
3-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-N-methylpropanamide
CID 62468873
4-[4-[[2-[2-[(4-methyl-(5,6-13C2,415N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4)azolidin-1-yl]acetyl](15N)amino]butanoyl(15N)amino](1,2,3,4-13C4)butanoic acid
CID 129148488
4-[4-[[2-[2-[(4-methyl-(2,3,5,6-13C4,415N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4)azolidin-1-yl]acetyl](15N)amino](113C)butanoyl(15N)amino](113C)butanoic acid
CID 129148366
4-[4-[[2-[2-[(4-methyl-(512C,414N)1,4-diazinan-1-yl)methyl]pyrrolidin-1-yl]acetyl]amino]butanoylamino]butanoic acid
CID 129148249

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]acetyl]amino]butanoate (CID 94449392) is methyl 4-[[2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]acetyl]amino]butanoate is COC(=O)CCCNC(=O)CN1CCC[C@H]1CCCO.
What is the InChIKey of methyl 4-[[2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]acetyl]amino]butanoate?
The InChIKey is PQWNWWSRFQGYPJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H26N2O4/c1-20-14(19)7-2-8-15-13(18)11-16-9-3-5-12(16)6-4-10-17/h12,17H,2-11H2,1H3,(H,15,18)/t12-/m0/s1.
What are the key properties of methyl 4-[[2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]acetyl]amino]butanoate?
methyl 4-[[2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]acetyl]amino]butanoate has a molecular weight of 286.37 g/mol, XLogP of 0.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]acetyl]amino]butanoate is sourced from PubChem (CID 94449392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).