tert-butyl 2-(2-diazoacetyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate

C19H24N4O5 — CID 91185416

IUPACtert-butyl 2-(2-diazoacetyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)OCc2ccccc2)C1C(=O)C=[N+]=[N-]
InChIInChI=1S/C19H24N4O5/c1-19(2,3)28-18(26)23-10-9-14(16(23)15(24)11-21-20)22-17(25)27-12-13-7-5-4-6-8-13/h4-8,11,14,16H,9-10,12H2,1-3H3,(H,22,25)
InChIKeyXFOVJBJRQPQTRX-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.16
Rot. Bonds5

About tert-butyl 2-(2-diazoacetyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate

tert-butyl 2-(2-diazoacetyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate (PubChem CID 91185416) has the molecular formula C19H24N4O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is tert-butyl 2-(2-diazoacetyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-diazoacetyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
PubChem CID91185416
Molecular FormulaC19H24N4O5
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Nametert-butyl 2-(2-diazoacetyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)OCc2ccccc2)C1C(=O)C=[N+]=[N-]
InChIInChI=1S/C19H24N4O5/c1-19(2,3)28-18(26)23-10-9-14(16(23)15(24)11-21-20)22-17(25)27-12-13-7-5-4-6-8-13/h4-8,11,14,16H,9-10,12H2,1-3H3,(H,22,25)
InChIKeyXFOVJBJRQPQTRX-UHFFFAOYSA-N
XLogP2.16
TPSA121.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', '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 (3R,4S)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 131736927
(2R,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 15922345
(3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid
CID 91321164
2-[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidin-2-yl]acetic acid
CID 161203403
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidin-3-yl]acetic acid
CID 165498196
sodium;tert-butyl (3S,4R)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;tert-butyl (3R,4R)-3-methyl-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;methane;azide
CID 158163822
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
tert-butyl (3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 11290557
tert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 83853939
tert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 168786450
2-[(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid
CID 11257018

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-diazoacetyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-diazoacetyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate (CID 91185416) is tert-butyl 2-(2-diazoacetyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-diazoacetyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-diazoacetyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)OCc2ccccc2)C1C(=O)C=[N+]=[N-].
What is the InChIKey of tert-butyl 2-(2-diazoacetyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate?
The InChIKey is XFOVJBJRQPQTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5/c1-19(2,3)28-18(26)23-10-9-14(16(23)15(24)11-21-20)22-17(25)27-12-13-7-5-4-6-8-13/h4-8,11,14,16H,9-10,12H2,1-3H3,(H,22,25).
What are the key properties of tert-butyl 2-(2-diazoacetyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate?
tert-butyl 2-(2-diazoacetyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate has a molecular weight of 388.42 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-diazoacetyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 91185416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).