tert-butyl (2S,3S)-1-acetyl-2-(hydrazinecarbonyl)pyrrolidine-3-carboxylate

C12H21N3O4 — CID 121340227

IUPACtert-butyl (2S,3S)-1-acetyl-2-(hydrazinecarbonyl)pyrrolidine-3-carboxylate
SMILESCC(=O)N1CC[C@H](C(=O)OC(C)(C)C)[C@H]1C(=O)NN
InChIInChI=1S/C12H21N3O4/c1-7(16)15-6-5-8(9(15)10(17)14-13)11(18)19-12(2,3)4/h8-9H,5-6,13H2,1-4H3,(H,14,17)/t8-,9-/m0/s1
InChIKeyRCAGPKLTMGXDKZ-IUCAKERBSA-N
MW271.32 g/mol
LogP-0.44
Rot. Bonds2

About tert-butyl (2S,3S)-1-acetyl-2-(hydrazinecarbonyl)pyrrolidine-3-carboxylate

tert-butyl (2S,3S)-1-acetyl-2-(hydrazinecarbonyl)pyrrolidine-3-carboxylate (PubChem CID 121340227) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is tert-butyl (2S,3S)-1-acetyl-2-(hydrazinecarbonyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-1-acetyl-2-(hydrazinecarbonyl)pyrrolidine-3-carboxylate
PubChem CID121340227
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Nametert-butyl (2S,3S)-1-acetyl-2-(hydrazinecarbonyl)pyrrolidine-3-carboxylate
SMILESCC(=O)N1CC[C@H](C(=O)OC(C)(C)C)[C@H]1C(=O)NN
InChIInChI=1S/C12H21N3O4/c1-7(16)15-6-5-8(9(15)10(17)14-13)11(18)19-12(2,3)4/h8-9H,5-6,13H2,1-4H3,(H,14,17)/t8-,9-/m0/s1
InChIKeyRCAGPKLTMGXDKZ-IUCAKERBSA-N
XLogP-0.44
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-(hydrazinecarbonyl)azetidine-1-carboxylate
CID 129408107
(2S)-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 166842542
cis-tert-butyl (1R,2S)-2-hydrazinylcyclohexane-1-carboxylate
CID 151224928
ditert-butyl azetidine-1,2-dicarboxylate
CID 14821737
1-acetyl-N,3-dimethylpyrrolidine-2-carboxamide
CID 5256834
cis-tert-butyl (1S,2R)-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]carbamoylamino]cyclobutane-1-carboxylate
CID 11682154
tert-butyl 3-amino-2-cyclobutylpyrrolidine-1-carboxylate
CID 84800571
1-O-tert-butyl 2-O,3-O-dimethyl (2R,3S)-piperidine-1,2,3-tricarboxylate
CID 174297220
1-O-tert-butyl 2-O-methyl 3-aminopyrrolidine-1,2-dicarboxylate;hydrochloride
CID 138115054
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2,3-dicarboxylic acid
CID 67220720
ditert-butyl (3S)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 90943157
trans-1-O-tert-butyl 2-O-methyl (1R,2R)-cyclopentane-1,2-dicarboxylate
CID 70286212

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-1-acetyl-2-(hydrazinecarbonyl)pyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-1-acetyl-2-(hydrazinecarbonyl)pyrrolidine-3-carboxylate (CID 121340227) is tert-butyl (2S,3S)-1-acetyl-2-(hydrazinecarbonyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-1-acetyl-2-(hydrazinecarbonyl)pyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-1-acetyl-2-(hydrazinecarbonyl)pyrrolidine-3-carboxylate is CC(=O)N1CC[C@H](C(=O)OC(C)(C)C)[C@H]1C(=O)NN.
What is the InChIKey of tert-butyl (2S,3S)-1-acetyl-2-(hydrazinecarbonyl)pyrrolidine-3-carboxylate?
The InChIKey is RCAGPKLTMGXDKZ-IUCAKERBSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-7(16)15-6-5-8(9(15)10(17)14-13)11(18)19-12(2,3)4/h8-9H,5-6,13H2,1-4H3,(H,14,17)/t8-,9-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-1-acetyl-2-(hydrazinecarbonyl)pyrrolidine-3-carboxylate?
tert-butyl (2S,3S)-1-acetyl-2-(hydrazinecarbonyl)pyrrolidine-3-carboxylate has a molecular weight of 271.32 g/mol, XLogP of -0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-1-acetyl-2-(hydrazinecarbonyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 121340227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).