tert-butyl (3S)-4-[(2R)-2-hydroxybutyl]-2,2-dimethylpyrrolidine-3-carboxylate

C15H29NO3 — CID 141253251

IUPACtert-butyl (3S)-4-[(2R)-2-hydroxybutyl]-2,2-dimethylpyrrolidine-3-carboxylate
SMILESCC[C@@H](O)CC1CNC(C)(C)[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO3/c1-7-11(17)8-10-9-16-15(5,6)12(10)13(18)19-14(2,3)4/h10-12,16-17H,7-9H2,1-6H3/t10?,11-,12-/m1/s1
InChIKeyPVXHRECSAWZNLJ-PQDIPPBSSA-N
MW271.40 g/mol
LogP2.10
Rot. Bonds4

About tert-butyl (3S)-4-[(2R)-2-hydroxybutyl]-2,2-dimethylpyrrolidine-3-carboxylate

tert-butyl (3S)-4-[(2R)-2-hydroxybutyl]-2,2-dimethylpyrrolidine-3-carboxylate (PubChem CID 141253251) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is tert-butyl (3S)-4-[(2R)-2-hydroxybutyl]-2,2-dimethylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[(2R)-2-hydroxybutyl]-2,2-dimethylpyrrolidine-3-carboxylate
PubChem CID141253251
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Nametert-butyl (3S)-4-[(2R)-2-hydroxybutyl]-2,2-dimethylpyrrolidine-3-carboxylate
SMILESCC[C@@H](O)CC1CNC(C)(C)[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO3/c1-7-11(17)8-10-9-16-15(5,6)12(10)13(18)19-14(2,3)4/h10-12,16-17H,7-9H2,1-6H3/t10?,11-,12-/m1/s1
InChIKeyPVXHRECSAWZNLJ-PQDIPPBSSA-N
XLogP2.10
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S,4S)-4-[(1-fluorocyclohexyl)methyl]-2,2-dimethylpyrrolidine-3-carboxylate
CID 141177641
tert-butyl (3S)-4-[3-(4-chlorophenyl)-3-methoxypropyl]-2,2-dimethylpyrrolidine-3-carboxylate
CID 141253256
tert-butyl (4S)-4-[(2S)-2-hydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59173161
tert-butyl N-[(2S)-2-hydroxybutyl]carbamate
CID 58718643
tert-butyl (2R)-3,3-dimethylaziridine-2-carboxylate
CID 124671307
2-O-tert-butyl 1-O-methyl 3,3-dimethylcyclopropane-1,2-dicarboxylate
CID 13041622
tert-butyl 2,2-dimethyl-1,3-thiazolidine-5-carboxylate
CID 174516766
tert-butyl 3-(2,2-dichloroethenyl)-2,2-diethylcyclopropane-1-carboxylate
CID 139826731
4-O-tert-butyl 2-O,2-O'-diethyl pyrrolidine-2,2,4-tricarboxylate
CID 10990687
cis-tert-butyl (1S,3R)-2,2-dichloro-3-methylcyclopropane-1-carboxylate
CID 102246878
1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 175904413
tert-butyl 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 23073800

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[(2R)-2-hydroxybutyl]-2,2-dimethylpyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[(2R)-2-hydroxybutyl]-2,2-dimethylpyrrolidine-3-carboxylate (CID 141253251) is tert-butyl (3S)-4-[(2R)-2-hydroxybutyl]-2,2-dimethylpyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[(2R)-2-hydroxybutyl]-2,2-dimethylpyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[(2R)-2-hydroxybutyl]-2,2-dimethylpyrrolidine-3-carboxylate is CC[C@@H](O)CC1CNC(C)(C)[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-4-[(2R)-2-hydroxybutyl]-2,2-dimethylpyrrolidine-3-carboxylate?
The InChIKey is PVXHRECSAWZNLJ-PQDIPPBSSA-N. The full InChI is InChI=1S/C15H29NO3/c1-7-11(17)8-10-9-16-15(5,6)12(10)13(18)19-14(2,3)4/h10-12,16-17H,7-9H2,1-6H3/t10?,11-,12-/m1/s1.
What are the key properties of tert-butyl (3S)-4-[(2R)-2-hydroxybutyl]-2,2-dimethylpyrrolidine-3-carboxylate?
tert-butyl (3S)-4-[(2R)-2-hydroxybutyl]-2,2-dimethylpyrrolidine-3-carboxylate has a molecular weight of 271.40 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[(2R)-2-hydroxybutyl]-2,2-dimethylpyrrolidine-3-carboxylate is sourced from PubChem (CID 141253251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).