tert-butyl 3-acetamido-4-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-amino-4-hydroxypyrrolidine-1-carboxylate

C20H38N4O7 — CID 157460491

IUPACtert-butyl 3-acetamido-4-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-amino-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(=O)NC1CN(C(=O)OC(C)(C)C)CC1O.CC(C)(C)OC(=O)N1CC(N)C(O)C1
InChIInChI=1S/C11H20N2O4.C9H18N2O3/c1-7(14)12-8-5-13(6-9(8)15)10(16)17-11(2,3)4;1-9(2,3)14-8(13)11-4-6(10)7(12)5-11/h8-9,15H,5-6H2,1-4H3,(H,12,14);6-7,12H,4-5,10H2,1-3H3
InChIKeyBTWDBXCPGBVYPW-UHFFFAOYSA-N
MW446.55 g/mol
LogP0.03
Rot. Bonds1

About tert-butyl 3-acetamido-4-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-amino-4-hydroxypyrrolidine-1-carboxylate

tert-butyl 3-acetamido-4-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-amino-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 157460491) has the molecular formula C20H38N4O7 and a molecular weight of 446.55 g/mol. Its IUPAC name is tert-butyl 3-acetamido-4-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-amino-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-acetamido-4-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-amino-4-hydroxypyrrolidine-1-carboxylate
PubChem CID157460491
Molecular FormulaC20H38N4O7
Molecular Weight446.55 g/mol
Exact Mass446.27
IUPAC Nametert-butyl 3-acetamido-4-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-amino-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(=O)NC1CN(C(=O)OC(C)(C)C)CC1O.CC(C)(C)OC(=O)N1CC(N)C(O)C1
InChIInChI=1S/C11H20N2O4.C9H18N2O3/c1-7(14)12-8-5-13(6-9(8)15)10(16)17-11(2,3)4;1-9(2,3)14-8(13)11-4-6(10)7(12)5-11/h8-9,15H,5-6H2,1-4H3,(H,12,14);6-7,12H,4-5,10H2,1-3H3
InChIKeyBTWDBXCPGBVYPW-UHFFFAOYSA-N
XLogP0.03
TPSA154.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

acetic acid;tert-butyl (3S,4S)-3-amino-4-hydroxypyrrolidine-1-carboxylate
CID 138393610
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 59842033
tert-butyl (3R)-3-hydroxy-4-(methylaminomethyl)pyrrolidine-1-carboxylate
CID 130204392
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl (3R,4R)-3-(cyclohexylamino)-4-hydroxypyrrolidine-1-carboxylate
CID 53269647
tert-butyl (3aR,6aS)-5-acetamido-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 58147613
tert-butyl (3S,4S)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 59842031
tert-butyl 3-hydroxy-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate
CID 155160956
1-O-tert-butyl 3-O-methyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate
CID 58582417
ditert-butyl 4-aminopyrrolidine-1,3-dicarboxylate
CID 163359559
tert-butyl 3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylate
CID 20780852

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-acetamido-4-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-amino-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-acetamido-4-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-amino-4-hydroxypyrrolidine-1-carboxylate (CID 157460491) is tert-butyl 3-acetamido-4-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-amino-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-acetamido-4-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-amino-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-acetamido-4-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-amino-4-hydroxypyrrolidine-1-carboxylate is CC(=O)NC1CN(C(=O)OC(C)(C)C)CC1O.CC(C)(C)OC(=O)N1CC(N)C(O)C1.
What is the InChIKey of tert-butyl 3-acetamido-4-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-amino-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is BTWDBXCPGBVYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4.C9H18N2O3/c1-7(14)12-8-5-13(6-9(8)15)10(16)17-11(2,3)4;1-9(2,3)14-8(13)11-4-6(10)7(12)5-11/h8-9,15H,5-6H2,1-4H3,(H,12,14);6-7,12H,4-5,10H2,1-3H3.
What are the key properties of tert-butyl 3-acetamido-4-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-amino-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl 3-acetamido-4-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-amino-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 446.55 g/mol, XLogP of 0.03, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-acetamido-4-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-amino-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 157460491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).