tert-butyl (2S,4R)-2-(dihydroxymethyl)-4-methoxypyrrolidine-1-carboxylate

C11H21NO5 — CID 174342667

IUPACtert-butyl (2S,4R)-2-(dihydroxymethyl)-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@@H]1C[C@@H](C(O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H21NO5/c1-11(2,3)17-10(15)12-6-7(16-4)5-8(12)9(13)14/h7-9,13-14H,5-6H2,1-4H3/t7-,8+/m1/s1
InChIKeyRMXHCQBECHVUBU-SFYZADRCSA-N
MW247.29 g/mol
LogP0.32
Rot. Bonds2

About tert-butyl (2S,4R)-2-(dihydroxymethyl)-4-methoxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-(dihydroxymethyl)-4-methoxypyrrolidine-1-carboxylate (PubChem CID 174342667) has the molecular formula C11H21NO5 and a molecular weight of 247.29 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-(dihydroxymethyl)-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-(dihydroxymethyl)-4-methoxypyrrolidine-1-carboxylate
PubChem CID174342667
Molecular FormulaC11H21NO5
Molecular Weight247.29 g/mol
Exact Mass247.14
IUPAC Nametert-butyl (2S,4R)-2-(dihydroxymethyl)-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@@H]1C[C@@H](C(O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H21NO5/c1-11(2,3)17-10(15)12-6-7(16-4)5-8(12)9(13)14/h7-9,13-14H,5-6H2,1-4H3/t7-,8+/m1/s1
InChIKeyRMXHCQBECHVUBU-SFYZADRCSA-N
XLogP0.32
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,4R)-2-(dihydroxymethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 167170201
ethane;(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 171535084
tert-butyl (2R,4S)-2-formyl-4-methoxypyrrolidine-1-carboxylate
CID 124652560
1-O-tert-butyl 2-O-methyl (4S)-4-methoxypyrrolidine-1,2-dicarboxylate
CID 112547208
tert-butyl 2-(aminomethyl)-4-methoxypyrrolidine-1-carboxylate
CID 77452832
2-[(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 146155270
tert-butyl (2S,4S)-2-[(E)-hydroxyiminomethyl]-4-methoxypyrrolidine-1-carboxylate
CID 58984915
tert-butyl (4R)-4-methoxy-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126608604
tert-butyl 2-(dihydroxymethyl)piperidine-1-carboxylate
CID 140989424
tert-butyl 2-propan-2-ylaziridine-1-carboxylate
CID 73192324
tert-butyl (2S,4R)-2-[(benzylamino)-cyanomethyl]-4-methoxypyrrolidine-1-carboxylate
CID 59073516
tert-butyl 4-fluoro-2-(1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 102537964

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-(dihydroxymethyl)-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-(dihydroxymethyl)-4-methoxypyrrolidine-1-carboxylate (CID 174342667) is tert-butyl (2S,4R)-2-(dihydroxymethyl)-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-(dihydroxymethyl)-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-(dihydroxymethyl)-4-methoxypyrrolidine-1-carboxylate is CO[C@@H]1C[C@@H](C(O)O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4R)-2-(dihydroxymethyl)-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is RMXHCQBECHVUBU-SFYZADRCSA-N. The full InChI is InChI=1S/C11H21NO5/c1-11(2,3)17-10(15)12-6-7(16-4)5-8(12)9(13)14/h7-9,13-14H,5-6H2,1-4H3/t7-,8+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-(dihydroxymethyl)-4-methoxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-(dihydroxymethyl)-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-(dihydroxymethyl)-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 174342667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).