tert-butyl 3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]propanoate

C15H29NO3 — CID 166535604

IUPACtert-butyl 3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]propanoate
SMILESC[C@@H]1CCCN1CCCOCCC(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO3/c1-13-7-5-9-16(13)10-6-11-18-12-8-14(17)19-15(2,3)4/h13H,5-12H2,1-4H3/t13-/m1/s1
InChIKeyPKUNUJJDJLHVQU-CYBMUJFWSA-N
MW271.40 g/mol
LogP2.61
Rot. Bonds7

About tert-butyl 3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]propanoate

tert-butyl 3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]propanoate (PubChem CID 166535604) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is tert-butyl 3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]propanoate
PubChem CID166535604
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Nametert-butyl 3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]propanoate
SMILESC[C@@H]1CCCN1CCCOCCC(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO3/c1-13-7-5-9-16(13)10-6-11-18-12-8-14(17)19-15(2,3)4/h13H,5-12H2,1-4H3/t13-/m1/s1
InChIKeyPKUNUJJDJLHVQU-CYBMUJFWSA-N
XLogP2.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(tert-butylperoxymethyl)-3-pyrrolidin-1-ylpropanoate
CID 10540206
3-(2-Methyl-pyrrolidin-1-yl)-propionic acid ethyl ester
CID 19888309
3-(2-(R)-Methyl-pyrrolidin-1-yl)-propionic acid ethyl ester
CID 59696738
Tert-butyl 3-(2-ethylpyrrolidin-1-yl)propanoate
CID 67953820
Tert-butyl 3-(2-methylpyrrolidin-1-yl)propanoate
CID 115666633
methyl 3-[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxypropanoate
CID 162750408
methyl 3-[2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]propanoate
CID 162750696
Tert-butyl 3-(3-pyrrolidin-1-ylpropoxy)propanoate
CID 166535265
Ethyl 3-(3-pyrrolidin-1-ylpropoxy)propanoate
CID 167302950
tert-butyl 3-[3-[(2R)-2-ethylpyrrolidin-1-yl]propoxy]propanoate
CID 167566730
methyl 3-[(3R)-1-propan-2-ylpyrrolidin-3-yl]oxypropanoate
CID 169177647
Ethyl 2-methyl-3-(2-methylpyrrolidin-1-yl)propanoate
CID 61715720

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]propanoate?
The IUPAC name of tert-butyl 3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]propanoate (CID 166535604) is tert-butyl 3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]propanoate?
The canonical SMILES for tert-butyl 3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]propanoate is C[C@@H]1CCCN1CCCOCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]propanoate?
The InChIKey is PKUNUJJDJLHVQU-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H29NO3/c1-13-7-5-9-16(13)10-6-11-18-12-8-14(17)19-15(2,3)4/h13H,5-12H2,1-4H3/t13-/m1/s1.
What are the key properties of tert-butyl 3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]propanoate?
tert-butyl 3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]propanoate has a molecular weight of 271.40 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]propanoate is sourced from PubChem (CID 166535604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).