tert-butyl (3R,4R)-3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylate

C16H24N2O3 — CID 25219891

IUPACtert-butyl (3R,4R)-3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)[C@H](NCc2ccccc2)C1
InChIInChI=1S/C16H24N2O3/c1-16(2,3)21-15(20)18-10-13(14(19)11-18)17-9-12-7-5-4-6-8-12/h4-8,13-14,17,19H,9-11H2,1-3H3/t13-,14-/m1/s1
InChIKeyGVYATPKTSSTHKN-ZIAGYGMSSA-N
MW292.38 g/mol
LogP1.76
Rot. Bonds3

About tert-butyl (3R,4R)-3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 25219891) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylate
PubChem CID25219891
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Nametert-butyl (3R,4R)-3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)[C@H](NCc2ccccc2)C1
InChIInChI=1S/C16H24N2O3/c1-16(2,3)21-15(20)18-10-13(14(19)11-18)17-9-12-7-5-4-6-8-12/h4-8,13-14,17,19H,9-11H2,1-3H3/t13-,14-/m1/s1
InChIKeyGVYATPKTSSTHKN-ZIAGYGMSSA-N
XLogP1.76
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylate (CID 25219891) is tert-butyl (3R,4R)-3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](NCc2ccccc2)C1.
What is the InChIKey of tert-butyl (3R,4R)-3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is GVYATPKTSSTHKN-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-16(2,3)21-15(20)18-10-13(14(19)11-18)17-9-12-7-5-4-6-8-12/h4-8,13-14,17,19H,9-11H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 292.38 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 25219891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).