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

C13H25NO3 — CID 99994221

IUPACtert-butyl (2R,4S)-2-butyl-4-hydroxypyrrolidine-1-carboxylate
SMILESCCCC[C@@H]1C[C@H](O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO3/c1-5-6-7-10-8-11(15)9-14(10)12(16)17-13(2,3)4/h10-11,15H,5-9H2,1-4H3/t10-,11+/m1/s1
InChIKeyIDBAJSQTEYNMHP-MNOVXSKESA-N
MW243.35 g/mol
LogP2.55
Rot. Bonds3

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

tert-butyl (2R,4S)-2-butyl-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 99994221) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is tert-butyl (2R,4S)-2-butyl-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-2-butyl-4-hydroxypyrrolidine-1-carboxylate
PubChem CID99994221
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nametert-butyl (2R,4S)-2-butyl-4-hydroxypyrrolidine-1-carboxylate
SMILESCCCC[C@@H]1C[C@H](O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO3/c1-5-6-7-10-8-11(15)9-14(10)12(16)17-13(2,3)4/h10-11,15H,5-9H2,1-4H3/t10-,11+/m1/s1
InChIKeyIDBAJSQTEYNMHP-MNOVXSKESA-N
XLogP2.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-hydroxy-2-propylpyrrolidine-1-carboxylate
CID 102568585
tert-butyl (2R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 54350495
tert-butyl (2S,4S)-2-(bromomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 170900143
tert-butyl (2S,4R)-2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 97103095
2-[(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 155819570
tert-butyl (2S,4R)-2-(2-amino-2-oxoethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 69415666
tert-butyl (2R,4R)-2-(difluoromethoxymethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 164780275
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-propylpyrrolidine-1-carboxylate
CID 11085987
tert-butyl 4-amino-2-butylpiperidine-1-carboxylate
CID 175292956
tert-butyl 2-(ethoxymethoxymethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 70227944
tert-butyl (2S,4R)-4-hydroxy-2-(trimethylsilyloxymethyl)pyrrolidine-1-carboxylate
CID 50916738
tert-butyl (2S,4R)-2-(azidomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 14117020

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-2-butyl-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-2-butyl-4-hydroxypyrrolidine-1-carboxylate (CID 99994221) is tert-butyl (2R,4S)-2-butyl-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-2-butyl-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-2-butyl-4-hydroxypyrrolidine-1-carboxylate is CCCC[C@@H]1C[C@H](O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4S)-2-butyl-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is IDBAJSQTEYNMHP-MNOVXSKESA-N. The full InChI is InChI=1S/C13H25NO3/c1-5-6-7-10-8-11(15)9-14(10)12(16)17-13(2,3)4/h10-11,15H,5-9H2,1-4H3/t10-,11+/m1/s1.
What are the key properties of tert-butyl (2R,4S)-2-butyl-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-2-butyl-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 243.35 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-2-butyl-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 99994221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).