butyl (2R)-1-tert-butyl-3-hydroxypyrrolidine-2-carboxylate

C13H25NO3 — CID 69001506

IUPACbutyl (2R)-1-tert-butyl-3-hydroxypyrrolidine-2-carboxylate
SMILESCCCCOC(=O)[C@H]1C(O)CCN1C(C)(C)C
InChIInChI=1S/C13H25NO3/c1-5-6-9-17-12(16)11-10(15)7-8-14(11)13(2,3)4/h10-11,15H,5-9H2,1-4H3/t10?,11-/m1/s1
InChIKeyATZZKHIFQKAKLG-RRKGBCIJSA-N
MW243.35 g/mol
LogP1.56
Rot. Bonds4

About butyl (2R)-1-tert-butyl-3-hydroxypyrrolidine-2-carboxylate

butyl (2R)-1-tert-butyl-3-hydroxypyrrolidine-2-carboxylate (PubChem CID 69001506) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is butyl (2R)-1-tert-butyl-3-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebutyl (2R)-1-tert-butyl-3-hydroxypyrrolidine-2-carboxylate
PubChem CID69001506
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Namebutyl (2R)-1-tert-butyl-3-hydroxypyrrolidine-2-carboxylate
SMILESCCCCOC(=O)[C@H]1C(O)CCN1C(C)(C)C
InChIInChI=1S/C13H25NO3/c1-5-6-9-17-12(16)11-10(15)7-8-14(11)13(2,3)4/h10-11,15H,5-9H2,1-4H3/t10?,11-/m1/s1
InChIKeyATZZKHIFQKAKLG-RRKGBCIJSA-N
XLogP1.56
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl (2R,3R,4R,5S)-1-butyl-3,4,5-trihydroxypiperidine-2-carboxylate
CID 141246983
butyl 1-acetylpiperidine-4-carboxylate
CID 112724765
1-O-butyl 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 66984653
butyl (2R)-1-(1-ethoxy-2-methyl-1-oxopropan-2-yl)aziridine-2-carboxylate
CID 2236258
butyl 4-(2-fluoroethyl)cyclohexane-1-carboxylate
CID 70829178
3-O-butyl 1-O-tert-butyl (3S)-pyrrolidine-1,3-dicarboxylate
CID 71154758
cis-butyl (1R,3S)-3-hydroxycyclopentane-1-carboxylate
CID 165351670
4-O-[13-(4-butoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxytridecyl] 3-O-butyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310720
2-O-butyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 67523029
1-O-butyl 2-O-methyl 3-methoxypyrrolidine-1,2-dicarboxylate
CID 126673748
butyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 58391424
1-O-tert-butyl 2-O-ethyl (2S,3S)-3-hydroxypiperidine-1,2-dicarboxylate
CID 11184884

Frequently Asked Questions

What is the IUPAC name of butyl (2R)-1-tert-butyl-3-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of butyl (2R)-1-tert-butyl-3-hydroxypyrrolidine-2-carboxylate (CID 69001506) is butyl (2R)-1-tert-butyl-3-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for butyl (2R)-1-tert-butyl-3-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for butyl (2R)-1-tert-butyl-3-hydroxypyrrolidine-2-carboxylate is CCCCOC(=O)[C@H]1C(O)CCN1C(C)(C)C.
What is the InChIKey of butyl (2R)-1-tert-butyl-3-hydroxypyrrolidine-2-carboxylate?
The InChIKey is ATZZKHIFQKAKLG-RRKGBCIJSA-N. The full InChI is InChI=1S/C13H25NO3/c1-5-6-9-17-12(16)11-10(15)7-8-14(11)13(2,3)4/h10-11,15H,5-9H2,1-4H3/t10?,11-/m1/s1.
What are the key properties of butyl (2R)-1-tert-butyl-3-hydroxypyrrolidine-2-carboxylate?
butyl (2R)-1-tert-butyl-3-hydroxypyrrolidine-2-carboxylate has a molecular weight of 243.35 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2R)-1-tert-butyl-3-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 69001506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).