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

C12H23NO3 — CID 112692616

IUPACtert-butyl 2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate
SMILESCC(C(=O)OC(C)(C)C)N1CCC(CO)C1
InChIInChI=1S/C12H23NO3/c1-9(11(15)16-12(2,3)4)13-6-5-10(7-13)8-14/h9-10,14H,5-8H2,1-4H3
InChIKeyPGBOOBUFROEOFY-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.03
Rot. Bonds3

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

tert-butyl 2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate (PubChem CID 112692616) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl 2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate
PubChem CID112692616
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nametert-butyl 2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate
SMILESCC(C(=O)OC(C)(C)C)N1CCC(CO)C1
InChIInChI=1S/C12H23NO3/c1-9(11(15)16-12(2,3)4)13-6-5-10(7-13)8-14/h9-10,14H,5-8H2,1-4H3
InChIKeyPGBOOBUFROEOFY-UHFFFAOYSA-N
XLogP1.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-(3-ethylpyrrolidin-1-yl)propanoate
CID 115688615
tert-butyl 2-(3-tert-butylpyrrolidin-1-yl)propanoate
CID 113415029
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-propan-2-ylpropanamide
CID 62370861
(1-propan-2-ylpyrrolidin-3-yl)methanol
CID 16641305
tert-butyl 2-(3-ethyl-4-methylpiperazin-1-yl)propanoate
CID 66338891
tert-butyl 2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate
CID 81199990
tert-butyl 2-[4-(methylcarbamoyl)piperidin-1-yl]propanoate
CID 64687530
N-butyl-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanamide
CID 62370682
2-[3-(hydroxymethyl)pyrrolidin-1-yl]pentanehydrazide
CID 112629345
tert-butyl 3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate
CID 115643028
tert-butyl 4-(2-amino-3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate
CID 166756850
(2S)-2-amino-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 129393084

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate?
The IUPAC name of tert-butyl 2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate (CID 112692616) is tert-butyl 2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate.
What is the SMILES notation for tert-butyl 2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate?
The canonical SMILES for tert-butyl 2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate is CC(C(=O)OC(C)(C)C)N1CCC(CO)C1.
What is the InChIKey of tert-butyl 2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate?
The InChIKey is PGBOOBUFROEOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-9(11(15)16-12(2,3)4)13-6-5-10(7-13)8-14/h9-10,14H,5-8H2,1-4H3.
What are the key properties of tert-butyl 2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate?
tert-butyl 2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate has a molecular weight of 229.32 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate is sourced from PubChem (CID 112692616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).