tert-butyl (2S,5R)-2-(2-oxoethyl)-5-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate

C20H28N2O5 — CID 170677378

IUPACtert-butyl (2S,5R)-2-(2-oxoethyl)-5-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CC=O)CC[C@@H]1CNC(=O)OCc1ccccc1
InChIInChI=1S/C20H28N2O5/c1-20(2,3)27-19(25)22-16(11-12-23)9-10-17(22)13-21-18(24)26-14-15-7-5-4-6-8-15/h4-8,12,16-17H,9-11,13-14H2,1-3H3,(H,21,24)/t16-,17+/m0/s1
InChIKeyMBBZCAYDIVNEIS-DLBZAZTESA-N
MW376.45 g/mol
LogP3.27
Rot. Bonds6

About tert-butyl (2S,5R)-2-(2-oxoethyl)-5-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,5R)-2-(2-oxoethyl)-5-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate (PubChem CID 170677378) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-(2-oxoethyl)-5-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2-(2-oxoethyl)-5-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate
PubChem CID170677378
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Nametert-butyl (2S,5R)-2-(2-oxoethyl)-5-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CC=O)CC[C@@H]1CNC(=O)OCc1ccccc1
InChIInChI=1S/C20H28N2O5/c1-20(2,3)27-19(25)22-16(11-12-23)9-10-17(22)13-21-18(24)26-14-15-7-5-4-6-8-15/h4-8,12,16-17H,9-11,13-14H2,1-3H3,(H,21,24)/t16-,17+/m0/s1
InChIKeyMBBZCAYDIVNEIS-DLBZAZTESA-N
XLogP3.27
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 169118801
tert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate
CID 18971591
tert-butyl 3-hydroxy-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate
CID 68809547
tert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-1-carboxylate
CID 137424963
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
tert-butyl 4-oxo-2-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate
CID 67506180
tert-butyl (3S,4S)-3-methoxy-4-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate
CID 59026132
8-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171936778
tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethoxy]azetidine-1-carboxylate
CID 163373851
tert-butyl (3S,4R)-3-hydroxy-4-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate
CID 129314133
benzyl (2S,4S)-4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
CID 66600351
2-[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidin-2-yl]acetic acid
CID 161203403

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-(2-oxoethyl)-5-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-2-(2-oxoethyl)-5-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate (CID 170677378) is tert-butyl (2S,5R)-2-(2-oxoethyl)-5-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-2-(2-oxoethyl)-5-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-2-(2-oxoethyl)-5-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1[C@H](CC=O)CC[C@@H]1CNC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (2S,5R)-2-(2-oxoethyl)-5-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate?
The InChIKey is MBBZCAYDIVNEIS-DLBZAZTESA-N. The full InChI is InChI=1S/C20H28N2O5/c1-20(2,3)27-19(25)22-16(11-12-23)9-10-17(22)13-21-18(24)26-14-15-7-5-4-6-8-15/h4-8,12,16-17H,9-11,13-14H2,1-3H3,(H,21,24)/t16-,17+/m0/s1.
What are the key properties of tert-butyl (2S,5R)-2-(2-oxoethyl)-5-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,5R)-2-(2-oxoethyl)-5-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate has a molecular weight of 376.45 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-2-(2-oxoethyl)-5-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 170677378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).