tert-butyl 3-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]propanoate

C15H29NO4 — CID 155291516

IUPACtert-butyl 3-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCCN1CCC[C@H]1CO
InChIInChI=1S/C15H29NO4/c1-15(2,3)20-14(18)7-11-19-10-5-9-16-8-4-6-13(16)12-17/h13,17H,4-12H2,1-3H3/t13-/m0/s1
InChIKeySUSSCOVLXSCDQH-ZDUSSCGKSA-N
MW287.40 g/mol
LogP1.58
Rot. Bonds8

About tert-butyl 3-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]propanoate

tert-butyl 3-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]propanoate (PubChem CID 155291516) has the molecular formula C15H29NO4 and a molecular weight of 287.40 g/mol. Its IUPAC name is tert-butyl 3-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]propanoate
PubChem CID155291516
Molecular FormulaC15H29NO4
Molecular Weight287.40 g/mol
Exact Mass287.21
IUPAC Nametert-butyl 3-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCCN1CCC[C@H]1CO
InChIInChI=1S/C15H29NO4/c1-15(2,3)20-14(18)7-11-19-10-5-9-16-8-4-6-13(16)12-17/h13,17H,4-12H2,1-3H3/t13-/m0/s1
InChIKeySUSSCOVLXSCDQH-ZDUSSCGKSA-N
XLogP1.58
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 2-[2-(hydroxymethyl)pyrrolidin-1-yl]propanoate
CID 64689351
3-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]propanoic acid
CID 58778418
3-((2S,4S)-1-(tert-butoxycarbonyl)-4-fluoro-2-pyrrolidinylmethoxy)propionic acid
CID 67406822
3-[[(2S,4R)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid
CID 162750503
2-fluoro-3-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid
CID 162750789
3-[[(2S,4S)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid
CID 162750967
2-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]propanoic acid
CID 167396034
(2S)-2-[[2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]pyrrolidine-1-carboxylic acid
CID 169720782
3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]propanoic acid
CID 170197490
3-[[(2S,4S)-1-butan-2-yl-4-fluoropyrrolidin-2-yl]methoxy]propanoic acid
CID 170367865
2-fluoro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]propanoic acid
CID 174164491
tert-butyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetate
CID 11171932

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]propanoate?
The IUPAC name of tert-butyl 3-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]propanoate (CID 155291516) is tert-butyl 3-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]propanoate?
The canonical SMILES for tert-butyl 3-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]propanoate is CC(C)(C)OC(=O)CCOCCCN1CCC[C@H]1CO.
What is the InChIKey of tert-butyl 3-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]propanoate?
The InChIKey is SUSSCOVLXSCDQH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H29NO4/c1-15(2,3)20-14(18)7-11-19-10-5-9-16-8-4-6-13(16)12-17/h13,17H,4-12H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl 3-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]propanoate?
tert-butyl 3-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]propanoate has a molecular weight of 287.40 g/mol, XLogP of 1.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]propanoate is sourced from PubChem (CID 155291516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).