tert-butyl (3S)-4-carbonochloridoyl-3-ethylpiperazine-1-carboxylate

C12H21ClN2O3 — CID 87713865

IUPACtert-butyl (3S)-4-carbonochloridoyl-3-ethylpiperazine-1-carboxylate
SMILESCC[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)Cl
InChIInChI=1S/C12H21ClN2O3/c1-5-9-8-14(6-7-15(9)10(13)16)11(17)18-12(2,3)4/h9H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyQCKGRZPTCGQZRB-VIFPVBQESA-N
MW276.76 g/mol
LogP2.68
Rot. Bonds1

About tert-butyl (3S)-4-carbonochloridoyl-3-ethylpiperazine-1-carboxylate

tert-butyl (3S)-4-carbonochloridoyl-3-ethylpiperazine-1-carboxylate (PubChem CID 87713865) has the molecular formula C12H21ClN2O3 and a molecular weight of 276.76 g/mol. Its IUPAC name is tert-butyl (3S)-4-carbonochloridoyl-3-ethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-carbonochloridoyl-3-ethylpiperazine-1-carboxylate
PubChem CID87713865
Molecular FormulaC12H21ClN2O3
Molecular Weight276.76 g/mol
Exact Mass276.12
IUPAC Nametert-butyl (3S)-4-carbonochloridoyl-3-ethylpiperazine-1-carboxylate
SMILESCC[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)Cl
InChIInChI=1S/C12H21ClN2O3/c1-5-9-8-14(6-7-15(9)10(13)16)11(17)18-12(2,3)4/h9H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyQCKGRZPTCGQZRB-VIFPVBQESA-N
XLogP2.68
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.76
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
CID 154652517
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
tert-butyl 3-ethyl-4-propan-2-ylpiperazine-1-carboxylate
CID 170288316
tert-butyl (3R)-3-ethyl-4-methylsulfonylpiperazine-1-carboxylate
CID 174602342
ditert-butyl (2S)-2-(2-hydroxyethyl)piperazine-1,4-dicarboxylate
CID 69212205
2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 67221138
4-[[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 75088591
tert-butyl 4-acetyl-3-butylpiperazine-1-carboxylate
CID 171557754
ditert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1,4-dicarboxylate
CID 4055116
tert-butyl (3S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
CID 86706996
tert-butyl 4-[(1Z,3E)-1,4-diamino-1,4-dichlorobuta-1,3-dien-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 166888317
ditert-butyl (2R)-2-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1,4-dicarboxylate
CID 59325118

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-carbonochloridoyl-3-ethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-carbonochloridoyl-3-ethylpiperazine-1-carboxylate (CID 87713865) is tert-butyl (3S)-4-carbonochloridoyl-3-ethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-carbonochloridoyl-3-ethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-carbonochloridoyl-3-ethylpiperazine-1-carboxylate is CC[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)Cl.
What is the InChIKey of tert-butyl (3S)-4-carbonochloridoyl-3-ethylpiperazine-1-carboxylate?
The InChIKey is QCKGRZPTCGQZRB-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21ClN2O3/c1-5-9-8-14(6-7-15(9)10(13)16)11(17)18-12(2,3)4/h9H,5-8H2,1-4H3/t9-/m0/s1.
What are the key properties of tert-butyl (3S)-4-carbonochloridoyl-3-ethylpiperazine-1-carboxylate?
tert-butyl (3S)-4-carbonochloridoyl-3-ethylpiperazine-1-carboxylate has a molecular weight of 276.76 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-carbonochloridoyl-3-ethylpiperazine-1-carboxylate is sourced from PubChem (CID 87713865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).