tert-butyl (3S)-3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidine-1-carboxylate

C12H23NO4 — CID 124729344

IUPACtert-butyl (3S)-3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOC[C@@]1(CO)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H23NO4/c1-11(2,3)17-10(15)13-6-5-12(7-13,8-14)9-16-4/h14H,5-9H2,1-4H3/t12-/m0/s1
InChIKeyGASSQMQAQRECGS-LBPRGKRZSA-N
MW245.32 g/mol
LogP1.25
Rot. Bonds3

About tert-butyl (3S)-3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 124729344) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is tert-butyl (3S)-3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidine-1-carboxylate
PubChem CID124729344
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Nametert-butyl (3S)-3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOC[C@@]1(CO)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H23NO4/c1-11(2,3)17-10(15)13-6-5-12(7-13,8-14)9-16-4/h14H,5-9H2,1-4H3/t12-/m0/s1
InChIKeyGASSQMQAQRECGS-LBPRGKRZSA-N
XLogP1.25
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidine-1-carboxylate (CID 124729344) is tert-butyl (3S)-3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidine-1-carboxylate is COC[C@@]1(CO)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is GASSQMQAQRECGS-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H23NO4/c1-11(2,3)17-10(15)13-6-5-12(7-13,8-14)9-16-4/h14H,5-9H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 245.32 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 124729344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).