tert-butyl (2S)-1-(2,3-dihydroxypropyl)pyrrolidine-2-carboxylate

C12H23NO4 — CID 82844513

IUPACtert-butyl (2S)-1-(2,3-dihydroxypropyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1CC(O)CO
InChIInChI=1S/C12H23NO4/c1-12(2,3)17-11(16)10-5-4-6-13(10)7-9(15)8-14/h9-10,14-15H,4-8H2,1-3H3/t9?,10-/m0/s1
InChIKeyGCWVBDRBRKLEKW-AXDSSHIGSA-N
MW245.32 g/mol
LogP0.15
Rot. Bonds4

About tert-butyl (2S)-1-(2,3-dihydroxypropyl)pyrrolidine-2-carboxylate

tert-butyl (2S)-1-(2,3-dihydroxypropyl)pyrrolidine-2-carboxylate (PubChem CID 82844513) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is tert-butyl (2S)-1-(2,3-dihydroxypropyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-(2,3-dihydroxypropyl)pyrrolidine-2-carboxylate
PubChem CID82844513
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Nametert-butyl (2S)-1-(2,3-dihydroxypropyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1CC(O)CO
InChIInChI=1S/C12H23NO4/c1-12(2,3)17-11(16)10-5-4-6-13(10)7-9(15)8-14/h9-10,14-15H,4-8H2,1-3H3/t9?,10-/m0/s1
InChIKeyGCWVBDRBRKLEKW-AXDSSHIGSA-N
XLogP0.15
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxylate
CID 113330977
tert-butyl (2R)-1-(aminomethyl)pyrrolidine-2-carboxylate
CID 93046631
tert-butyl (2R)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2-carboxylate
CID 80709141
tert-butyl 1-propylpyrrolidine-2-carboxylate
CID 23383587
2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]acetic acid
CID 67010126
tert-butyl (2R)-1-(2-hydroxy-2-methylpropyl)pyrrolidine-2-carboxylate
CID 115537592
tert-butyl (2R)-1-(cyclopropylmethyl)pyrrolidine-2-carboxylate
CID 81002802
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]acetic acid
CID 67010129
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]acetic acid;hydrochloride
CID 67010128
tert-butyl (2S)-1-butylpyrrolidine-2-carboxylate
CID 81002235
tert-butyl (2S)-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-2-carboxylate
CID 81002230
tert-butyl (2S)-1-(3-amino-3-oxopropyl)pyrrolidine-2-carboxylate
CID 81001922

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-(2,3-dihydroxypropyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-(2,3-dihydroxypropyl)pyrrolidine-2-carboxylate (CID 82844513) is tert-butyl (2S)-1-(2,3-dihydroxypropyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-(2,3-dihydroxypropyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-(2,3-dihydroxypropyl)pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN1CC(O)CO.
What is the InChIKey of tert-butyl (2S)-1-(2,3-dihydroxypropyl)pyrrolidine-2-carboxylate?
The InChIKey is GCWVBDRBRKLEKW-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H23NO4/c1-12(2,3)17-11(16)10-5-4-6-13(10)7-9(15)8-14/h9-10,14-15H,4-8H2,1-3H3/t9?,10-/m0/s1.
What are the key properties of tert-butyl (2S)-1-(2,3-dihydroxypropyl)pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-(2,3-dihydroxypropyl)pyrrolidine-2-carboxylate has a molecular weight of 245.32 g/mol, XLogP of 0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-(2,3-dihydroxypropyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 82844513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).