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

C14H27NO5 — CID 70229386

IUPACtert-butyl (2S,4R)-2-(ethoxymethoxymethyl)-4-methoxypyrrolidine-1-carboxylate
SMILESCCOCOC[C@@H]1C[C@@H](OC)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO5/c1-6-18-10-19-9-11-7-12(17-5)8-15(11)13(16)20-14(2,3)4/h11-12H,6-10H2,1-5H3/t11-,12+/m0/s1
InChIKeyUSVAWSISRHANRS-NWDGAFQWSA-N
MW289.37 g/mol
LogP2.02
Rot. Bonds6

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

tert-butyl (2S,4R)-2-(ethoxymethoxymethyl)-4-methoxypyrrolidine-1-carboxylate (PubChem CID 70229386) has the molecular formula C14H27NO5 and a molecular weight of 289.37 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-(ethoxymethoxymethyl)-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-(ethoxymethoxymethyl)-4-methoxypyrrolidine-1-carboxylate
PubChem CID70229386
Molecular FormulaC14H27NO5
Molecular Weight289.37 g/mol
Exact Mass289.19
IUPAC Nametert-butyl (2S,4R)-2-(ethoxymethoxymethyl)-4-methoxypyrrolidine-1-carboxylate
SMILESCCOCOC[C@@H]1C[C@@H](OC)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO5/c1-6-18-10-19-9-11-7-12(17-5)8-15(11)13(16)20-14(2,3)4/h11-12H,6-10H2,1-5H3/t11-,12+/m0/s1
InChIKeyUSVAWSISRHANRS-NWDGAFQWSA-N
XLogP2.02
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(ethoxymethoxymethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 70227944
tert-butyl (2S,4S)-2-(cyclohexylmethoxymethyl)-4-methoxypyrrolidine-1-carboxylate
CID 70229456
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)-4-methoxy-2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 158699329
tert-butyl (2R,4S)-2-formyl-4-methoxypyrrolidine-1-carboxylate
CID 124652560
tert-butyl 2-(methoxymethyl)-4-methylsulfinyloxypyrrolidine-1-carboxylate
CID 67033711
tert-butyl (2R,4R)-2-(hydroxymethyl)-4-(trideuteriomethoxy)pyrrolidine-1-carboxylate
CID 171934867
tert-butyl (2R,4S)-4-bromo-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 155904962
1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 155238412
tert-butyl 4-fluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 25001212
ethane;(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 171535084

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-(ethoxymethoxymethyl)-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-(ethoxymethoxymethyl)-4-methoxypyrrolidine-1-carboxylate (CID 70229386) is tert-butyl (2S,4R)-2-(ethoxymethoxymethyl)-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-(ethoxymethoxymethyl)-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-(ethoxymethoxymethyl)-4-methoxypyrrolidine-1-carboxylate is CCOCOC[C@@H]1C[C@@H](OC)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-2-(ethoxymethoxymethyl)-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is USVAWSISRHANRS-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H27NO5/c1-6-18-10-19-9-11-7-12(17-5)8-15(11)13(16)20-14(2,3)4/h11-12H,6-10H2,1-5H3/t11-,12+/m0/s1.
What are the key properties of tert-butyl (2S,4R)-2-(ethoxymethoxymethyl)-4-methoxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-(ethoxymethoxymethyl)-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 289.37 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-(ethoxymethoxymethyl)-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 70229386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).