tert-butyl (3S,4S)-3-hydroxy-4-[(2-oxo-2-phenylmethoxyethyl)amino]pyrrolidine-1-carboxylate

C18H26N2O5 — CID 146382599

IUPACtert-butyl (3S,4S)-3-hydroxy-4-[(2-oxo-2-phenylmethoxyethyl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](NCC(=O)OCc2ccccc2)[C@@H](O)C1
InChIInChI=1S/C18H26N2O5/c1-18(2,3)25-17(23)20-10-14(15(21)11-20)19-9-16(22)24-12-13-7-5-4-6-8-13/h4-8,14-15,19,21H,9-12H2,1-3H3/t14-,15-/m0/s1
InChIKeyJLBUDGASCPTUTR-GJZGRUSLSA-N
MW350.42 g/mol
LogP1.30
Rot. Bonds5

About tert-butyl (3S,4S)-3-hydroxy-4-[(2-oxo-2-phenylmethoxyethyl)amino]pyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-hydroxy-4-[(2-oxo-2-phenylmethoxyethyl)amino]pyrrolidine-1-carboxylate (PubChem CID 146382599) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-hydroxy-4-[(2-oxo-2-phenylmethoxyethyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-hydroxy-4-[(2-oxo-2-phenylmethoxyethyl)amino]pyrrolidine-1-carboxylate
PubChem CID146382599
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Nametert-butyl (3S,4S)-3-hydroxy-4-[(2-oxo-2-phenylmethoxyethyl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](NCC(=O)OCc2ccccc2)[C@@H](O)C1
InChIInChI=1S/C18H26N2O5/c1-18(2,3)25-17(23)20-10-14(15(21)11-20)19-9-16(22)24-12-13-7-5-4-6-8-13/h4-8,14-15,19,21H,9-12H2,1-3H3/t14-,15-/m0/s1
InChIKeyJLBUDGASCPTUTR-GJZGRUSLSA-N
XLogP1.30
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 59254368
tert-butyl (5R)-4-fluoro-3-hydroxy-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 175542980
benzyl 2-formamidoacetate;ditert-butyl piperazine-1,4-dicarboxylate
CID 142005002
tert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 168786450
tert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 83853939
tert-butyl (3S,4R)-3-hydroxy-4-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate
CID 129314133
tert-butyl 3-methoxy-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 70982900
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate
CID 66714961
tert-butyl (3R,4S)-3-(phenylcarbamoyl)-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate;(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid
CID 158921953
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate;ethane
CID 90773758
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate
CID 59066098
benzyl 3-fluoro-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]piperidine-1-carboxylate
CID 170992869

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-hydroxy-4-[(2-oxo-2-phenylmethoxyethyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-hydroxy-4-[(2-oxo-2-phenylmethoxyethyl)amino]pyrrolidine-1-carboxylate (CID 146382599) is tert-butyl (3S,4S)-3-hydroxy-4-[(2-oxo-2-phenylmethoxyethyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-hydroxy-4-[(2-oxo-2-phenylmethoxyethyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-hydroxy-4-[(2-oxo-2-phenylmethoxyethyl)amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](NCC(=O)OCc2ccccc2)[C@@H](O)C1.
What is the InChIKey of tert-butyl (3S,4S)-3-hydroxy-4-[(2-oxo-2-phenylmethoxyethyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is JLBUDGASCPTUTR-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-18(2,3)25-17(23)20-10-14(15(21)11-20)19-9-16(22)24-12-13-7-5-4-6-8-13/h4-8,14-15,19,21H,9-12H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-hydroxy-4-[(2-oxo-2-phenylmethoxyethyl)amino]pyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-hydroxy-4-[(2-oxo-2-phenylmethoxyethyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-hydroxy-4-[(2-oxo-2-phenylmethoxyethyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 146382599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).