tert-butyl 2,2-dimethyl-5-oxo-4-[(2-phenylmethoxycarbonylhydrazinyl)methyl]pyrrolidine-1-carboxylate

C20H29N3O5 — CID 171512735

IUPACtert-butyl 2,2-dimethyl-5-oxo-4-[(2-phenylmethoxycarbonylhydrazinyl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(CNNC(=O)OCc2ccccc2)CC1(C)C
InChIInChI=1S/C20H29N3O5/c1-19(2,3)28-18(26)23-16(24)15(11-20(23,4)5)12-21-22-17(25)27-13-14-9-7-6-8-10-14/h6-10,15,21H,11-13H2,1-5H3,(H,22,25)
InChIKeyOUDPIEGMZRBBMO-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.98
Rot. Bonds5

About tert-butyl 2,2-dimethyl-5-oxo-4-[(2-phenylmethoxycarbonylhydrazinyl)methyl]pyrrolidine-1-carboxylate

tert-butyl 2,2-dimethyl-5-oxo-4-[(2-phenylmethoxycarbonylhydrazinyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 171512735) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-5-oxo-4-[(2-phenylmethoxycarbonylhydrazinyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-5-oxo-4-[(2-phenylmethoxycarbonylhydrazinyl)methyl]pyrrolidine-1-carboxylate
PubChem CID171512735
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Nametert-butyl 2,2-dimethyl-5-oxo-4-[(2-phenylmethoxycarbonylhydrazinyl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(CNNC(=O)OCc2ccccc2)CC1(C)C
InChIInChI=1S/C20H29N3O5/c1-19(2,3)28-18(26)23-16(24)15(11-20(23,4)5)12-21-22-17(25)27-13-14-9-7-6-8-10-14/h6-10,15,21H,11-13H2,1-5H3,(H,22,25)
InChIKeyOUDPIEGMZRBBMO-UHFFFAOYSA-N
XLogP2.98
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-oxo-3-[(2-phenylmethoxycarbonylhydrazinyl)methyl]pyrrolidine-1-carboxylate
CID 162739346
tert-butyl (4R)-2,2-dimethyl-4-[3-(phenylmethoxycarbonylamino)propyl]pyrrolidine-1-carboxylate
CID 156623703
tert-butyl 2-(2-phenylmethoxycarbonylhydrazinyl)acetate
CID 14182511
tert-butyl (3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 11290557
8-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171936778
1-O-benzyl 4-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 86686409
4-O-benzyl 1-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 102341805
2-O-benzyl 1-O-tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1,2-dicarboxylate
CID 16757422
(3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
CID 67320932
tert-butyl (4R)-2-oxo-4-(phenylmethoxycarbonylamino)-1,3-oxazolidine-3-carboxylate
CID 10759288
tert-butyl (2S,5R)-2-(2-oxoethyl)-5-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate
CID 170677378
3-O-benzyl 1-O-tert-butyl 4-amino-5-oxopyrrolidine-1,3-dicarboxylate
CID 150984275

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethyl-5-oxo-4-[(2-phenylmethoxycarbonylhydrazinyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2,2-dimethyl-5-oxo-4-[(2-phenylmethoxycarbonylhydrazinyl)methyl]pyrrolidine-1-carboxylate (CID 171512735) is tert-butyl 2,2-dimethyl-5-oxo-4-[(2-phenylmethoxycarbonylhydrazinyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2,2-dimethyl-5-oxo-4-[(2-phenylmethoxycarbonylhydrazinyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2,2-dimethyl-5-oxo-4-[(2-phenylmethoxycarbonylhydrazinyl)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C(CNNC(=O)OCc2ccccc2)CC1(C)C.
What is the InChIKey of tert-butyl 2,2-dimethyl-5-oxo-4-[(2-phenylmethoxycarbonylhydrazinyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is OUDPIEGMZRBBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-19(2,3)28-18(26)23-16(24)15(11-20(23,4)5)12-21-22-17(25)27-13-14-9-7-6-8-10-14/h6-10,15,21H,11-13H2,1-5H3,(H,22,25).
What are the key properties of tert-butyl 2,2-dimethyl-5-oxo-4-[(2-phenylmethoxycarbonylhydrazinyl)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2,2-dimethyl-5-oxo-4-[(2-phenylmethoxycarbonylhydrazinyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethyl-5-oxo-4-[(2-phenylmethoxycarbonylhydrazinyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 171512735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).