tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate

C20H38N2O7 — CID 160517937

IUPACtert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CO)C1.CC(C)(C)OC(=O)N1CCO[C@H](CO)C1
InChIInChI=1S/C10H19NO4.C10H19NO3/c1-10(2,3)15-9(13)11-4-5-14-8(6-11)7-12;1-10(2,3)14-9(13)11-5-4-8(6-11)7-12/h8,12H,4-7H2,1-3H3;8,12H,4-7H2,1-3H3/t8-;/m0./s1
InChIKeyQTWZKLLFCSKEAZ-QRPNPIFTSA-N
MW418.53 g/mol
LogP1.85
Rot. Bonds2

About tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 160517937) has the molecular formula C20H38N2O7 and a molecular weight of 418.53 g/mol. Its IUPAC name is tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID160517937
Molecular FormulaC20H38N2O7
Molecular Weight418.53 g/mol
Exact Mass418.27
IUPAC Nametert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CO)C1.CC(C)(C)OC(=O)N1CCO[C@H](CO)C1
InChIInChI=1S/C10H19NO4.C10H19NO3/c1-10(2,3)15-9(13)11-4-5-14-8(6-11)7-12;1-10(2,3)14-9(13)11-5-4-8(6-11)7-12/h8,12H,4-7H2,1-3H3;8,12H,4-7H2,1-3H3/t8-;/m0./s1
InChIKeyQTWZKLLFCSKEAZ-QRPNPIFTSA-N
XLogP1.85
TPSA108.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)morpholine-4-carboxylate
CID 86593644
tert-butyl 2-(aminomethyl)morpholine-4-carboxylate
CID 19081094
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
tert-butyl (3S)-3-(2,2-dimethylpropyl)pyrrolidine-1-carboxylate
CID 164775419
tert-butyl 7-ethyl-1,4-oxazepane-4-carboxylate
CID 159190237
tert-butyl 2-(3-amino-3-oxopropyl)morpholine-4-carboxylate
CID 175429162
tert-butyl (2S)-2-(3-methoxy-3-oxopropyl)morpholine-4-carboxylate
CID 172685456
tert-butyl 3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 22594650
tert-butyl (2S)-2-(hydroxymethyl)-6-methyl-1,4-oxazepane-4-carboxylate
CID 163209490
tert-butyl 3-(cyclopropylmethyl)pyrrolidine-1-carboxylate
CID 167732516
tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594
tert-butyl 3-[[(2-ethyloxan-4-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 107242518

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 160517937) is tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CO)C1.CC(C)(C)OC(=O)N1CCO[C@H](CO)C1.
What is the InChIKey of tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is QTWZKLLFCSKEAZ-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H19NO4.C10H19NO3/c1-10(2,3)15-9(13)11-4-5-14-8(6-11)7-12;1-10(2,3)14-9(13)11-5-4-8(6-11)7-12/h8,12H,4-7H2,1-3H3;8,12H,4-7H2,1-3H3/t8-;/m0./s1.
What are the key properties of tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 418.53 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 160517937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).