tert-butyl 3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate

C15H28N2O5 — CID 4532904

IUPACtert-butyl 3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCC1CN(C(=O)OC(C)(C)C)CC1O
InChIInChI=1S/C15H28N2O5/c1-14(2,3)21-12(19)16-7-10-8-17(9-11(10)18)13(20)22-15(4,5)6/h10-11,18H,7-9H2,1-6H3,(H,16,19)
InChIKeyVSFCEPRNHYOLGU-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.74
Rot. Bonds2

About tert-butyl 3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 4532904) has the molecular formula C15H28N2O5 and a molecular weight of 316.40 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID4532904
Molecular FormulaC15H28N2O5
Molecular Weight316.40 g/mol
Exact Mass316.20
IUPAC Nametert-butyl 3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCC1CN(C(=O)OC(C)(C)C)CC1O
InChIInChI=1S/C15H28N2O5/c1-14(2,3)21-12(19)16-7-10-8-17(9-11(10)18)13(20)22-15(4,5)6/h10-11,18H,7-9H2,1-6H3,(H,16,19)
InChIKeyVSFCEPRNHYOLGU-UHFFFAOYSA-N
XLogP1.74
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-3-Amino-1-Boc-4-hydroxypyrrolidine
CID 11275699
rel-1,1-Dimethylethyl (3R,4R)-3-hydroxy-4-(methylamino)-1-pyrrolidinecarboxylate
CID 28819679
tert-butyl N-(2-hydroxy-3-methylbutyl)carbamate
CID 9815621
tert-butyl N-[[(3S,4S)-4-ethoxypyrrolidin-3-yl]methyl]carbamate
CID 122163615
Tert-butyl 3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 10584835
1,1-Dimethylethyl (3S,4R)-3-amino-4-hydroxy-1-pyrrolidinecarboxylate
CID 10798157
tert-Butyl 3-(aminomethyl)-3-hydroxy-1-pyrrolidinecarboxylate
CID 20067150
tert-butyl N-(4-amino-2-hydroxybutyl)carbamate
CID 45092024
Cis-3-Amino-4-Hydroxypyrrolidine-1-Carboxylic Acid Tert-Butyl Ester
CID 50986390
tert-butyl (3S,4R)-3-hydroxy-4-methylpyrrolidine-1-carboxylate
CID 53302312
(3S,4S)-(4-Hydroxy-pyrrolidin-3-yl)-carbamic acid tert-butyl ester
CID 53482075
3-(Boc(aminomethyl))-3-hydroxypyrrolidine
CID 53716102

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate (CID 4532904) is tert-butyl 3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)NCC1CN(C(=O)OC(C)(C)C)CC1O.
What is the InChIKey of tert-butyl 3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is VSFCEPRNHYOLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O5/c1-14(2,3)21-12(19)16-7-10-8-17(9-11(10)18)13(20)22-15(4,5)6/h10-11,18H,7-9H2,1-6H3,(H,16,19).
What are the key properties of tert-butyl 3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 4532904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).