tert-butyl (2R)-2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]pyrrolidine-1-carboxylate

C16H30N2O4 — CID 167960651

IUPACtert-butyl (2R)-2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC1COC(CO)CN1C[C@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O4/c1-12-11-21-14(10-19)9-17(12)8-13-6-5-7-18(13)15(20)22-16(2,3)4/h12-14,19H,5-11H2,1-4H3/t12?,13-,14?/m1/s1
InChIKeyBIQKIHQVAZAZHK-ROKHWSDSSA-N
MW314.43 g/mol
LogP1.47
Rot. Bonds3

About tert-butyl (2R)-2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 167960651) has the molecular formula C16H30N2O4 and a molecular weight of 314.43 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID167960651
Molecular FormulaC16H30N2O4
Molecular Weight314.43 g/mol
Exact Mass314.22
IUPAC Nametert-butyl (2R)-2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC1COC(CO)CN1C[C@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O4/c1-12-11-21-14(10-19)9-17(12)8-13-6-5-7-18(13)15(20)22-16(2,3)4/h12-14,19H,5-11H2,1-4H3/t12?,13-,14?/m1/s1
InChIKeyBIQKIHQVAZAZHK-ROKHWSDSSA-N
XLogP1.47
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]acetate
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tert-butyl (2R)-2-[[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]pyrrolidine-1-carboxylate
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tert-butyl (2S,5S)-2-(bromomethyl)-5-methylmorpholine-4-carboxylate
CID 146665221
tert-butyl (2R)-2-[(2S)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 72724635
tert-butyl 2-(2-oxopropyl)pyrrolidine-1-carboxylate
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tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane
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CID 96581061

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]pyrrolidine-1-carboxylate (CID 167960651) is tert-butyl (2R)-2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]pyrrolidine-1-carboxylate is CC1COC(CO)CN1C[C@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is BIQKIHQVAZAZHK-ROKHWSDSSA-N. The full InChI is InChI=1S/C16H30N2O4/c1-12-11-21-14(10-19)9-17(12)8-13-6-5-7-18(13)15(20)22-16(2,3)4/h12-14,19H,5-11H2,1-4H3/t12?,13-,14?/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 314.43 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 167960651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).