tert-butyl (2S,4R)-2-[[(4-chlorobenzoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate

C17H23ClN2O4 — CID 166984085

IUPACtert-butyl (2S,4R)-2-[[(4-chlorobenzoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1CNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClN2O4/c1-17(2,3)24-16(23)20-10-14(21)8-13(20)9-19-15(22)11-4-6-12(18)7-5-11/h4-7,13-14,21H,8-10H2,1-3H3,(H,19,22)/t13-,14+/m0/s1
InChIKeySTBGNWWJNROGKL-UONOGXRCSA-N
MW354.83 g/mol
LogP2.44
Rot. Bonds3

About tert-butyl (2S,4R)-2-[[(4-chlorobenzoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[[(4-chlorobenzoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 166984085) has the molecular formula C17H23ClN2O4 and a molecular weight of 354.83 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[(4-chlorobenzoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[[(4-chlorobenzoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID166984085
Molecular FormulaC17H23ClN2O4
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Nametert-butyl (2S,4R)-2-[[(4-chlorobenzoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1CNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClN2O4/c1-17(2,3)24-16(23)20-10-14(21)8-13(20)9-19-15(22)11-4-6-12(18)7-5-11/h4-7,13-14,21H,8-10H2,1-3H3,(H,19,22)/t13-,14+/m0/s1
InChIKeySTBGNWWJNROGKL-UONOGXRCSA-N
XLogP2.44
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-[[(4-chlorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 58748194
tert-butyl (2R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 54350495
tert-butyl (2S,4S)-2-(bromomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 170900143
tert-butyl (2S,4R)-2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 97103095
tert-butyl 4-hydroxy-2-propylpyrrolidine-1-carboxylate
CID 102568585
2-[(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 155819570
tert-butyl (2R,4S)-4-hydroxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate
CID 70266467
tert-butyl (2S,4R)-2-(2-amino-2-oxoethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 69415666
tert-butyl 4-[3-[(4-chlorobenzoyl)amino]propanoyl]piperazine-1-carboxylate
CID 16617166
tert-butyl 3-(benzamidomethyl)morpholine-4-carboxylate
CID 135183986
tert-butyl (2R,4S)-2-butyl-4-hydroxypyrrolidine-1-carboxylate
CID 99994221
tert-butyl 2-[(4-chlorophenyl)methyl]-3-hydroxyazetidine-1-carboxylate
CID 126652464

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[[(4-chlorobenzoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[[(4-chlorobenzoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate (CID 166984085) is tert-butyl (2S,4R)-2-[[(4-chlorobenzoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[[(4-chlorobenzoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[[(4-chlorobenzoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1CNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (2S,4R)-2-[[(4-chlorobenzoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is STBGNWWJNROGKL-UONOGXRCSA-N. The full InChI is InChI=1S/C17H23ClN2O4/c1-17(2,3)24-16(23)20-10-14(21)8-13(20)9-19-15(22)11-4-6-12(18)7-5-11/h4-7,13-14,21H,8-10H2,1-3H3,(H,19,22)/t13-,14+/m0/s1.
What are the key properties of tert-butyl (2S,4R)-2-[[(4-chlorobenzoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[[(4-chlorobenzoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 354.83 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[[(4-chlorobenzoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 166984085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).