tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate

C12H23NO3 — CID 58104614

IUPACtert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate
SMILESCC[C@H](O)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H23NO3/c1-5-10(14)9-6-7-13(8-9)11(15)16-12(2,3)4/h9-10,14H,5-8H2,1-4H3/t9-,10-/m0/s1
InChIKeyIIEYBUNPTWMMQX-UWVGGRQHSA-N
MW229.32 g/mol
LogP2.01
Rot. Bonds2

About tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate (PubChem CID 58104614) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate
PubChem CID58104614
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nametert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate
SMILESCC[C@H](O)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H23NO3/c1-5-10(14)9-6-7-13(8-9)11(15)16-12(2,3)4/h9-10,14H,5-8H2,1-4H3/t9-,10-/m0/s1
InChIKeyIIEYBUNPTWMMQX-UWVGGRQHSA-N
XLogP2.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S)-3-[(1R)-1-hydroxy-2-propan-2-yloxyethyl]pyrrolidine-1-carboxylate
CID 66859524
tert-butyl 3-(1-hydroxynonyl)pyrrolidine-1-carboxylate
CID 107092858
tert-butyl 3-(1-hydroxy-3-methylsulfanylpropyl)pyrrolidine-1-carboxylate
CID 66859760
tert-butyl (3S)-3-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylate
CID 59536652
tert-butyl (3S)-3-propan-2-ylpyrrolidine-1-carboxylate
CID 139452592
tert-butyl 3-[(E)-1-hydroxyhex-4-enyl]pyrrolidine-1-carboxylate
CID 146430695
tert-butyl 4-[(1R,2S)-2-amino-1-hydroxybutyl]piperidine-1-carboxylate
CID 86336778
tert-butyl (3S)-3-[(2S)-1-amino-1-oxobutan-2-yl]pyrrolidine-1-carboxylate
CID 166105503
tert-butyl 4-(1,3-dihydroxypropyl)piperidine-1-carboxylate
CID 22293485
tert-butyl (3S)-3-[(1S)-1-hydroxy-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate
CID 66975114
tert-butyl 3-[(S)-cyclohexyl(hydroxy)methyl]pyrrolidine-1-carboxylate
CID 66892173
tert-butyl 3-(1-aminopropan-2-yl)pyrrolidine-1-carboxylate
CID 82391180

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate (CID 58104614) is tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate is CC[C@H](O)[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate?
The InChIKey is IIEYBUNPTWMMQX-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H23NO3/c1-5-10(14)9-6-7-13(8-9)11(15)16-12(2,3)4/h9-10,14H,5-8H2,1-4H3/t9-,10-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate has a molecular weight of 229.32 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58104614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).