1-[(2S)-4-benzylpiperazin-2-yl]propan-2-one;tert-butyl formate

C19H30N2O3 — CID 174536749

IUPAC1-[(2S)-4-benzylpiperazin-2-yl]propan-2-one;tert-butyl formate
SMILESCC(=O)C[C@H]1CN(Cc2ccccc2)CCN1.CC(C)(C)OC=O
InChIInChI=1S/C14H20N2O.C5H10O2/c1-12(17)9-14-11-16(8-7-15-14)10-13-5-3-2-4-6-13;1-5(2,3)7-4-6/h2-6,14-15H,7-11H2,1H3;4H,1-3H3/t14-;/m0./s1
InChIKeyHURDIDNABLPMNR-UQKRIMTDSA-N
MW334.46 g/mol
LogP2.40
Rot. Bonds5

About 1-[(2S)-4-benzylpiperazin-2-yl]propan-2-one;tert-butyl formate

1-[(2S)-4-benzylpiperazin-2-yl]propan-2-one;tert-butyl formate (PubChem CID 174536749) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-[(2S)-4-benzylpiperazin-2-yl]propan-2-one;tert-butyl formate.

Molecular Properties

Compound Name1-[(2S)-4-benzylpiperazin-2-yl]propan-2-one;tert-butyl formate
PubChem CID174536749
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Name1-[(2S)-4-benzylpiperazin-2-yl]propan-2-one;tert-butyl formate
SMILESCC(=O)C[C@H]1CN(Cc2ccccc2)CCN1.CC(C)(C)OC=O
InChIInChI=1S/C14H20N2O.C5H10O2/c1-12(17)9-14-11-16(8-7-15-14)10-13-5-3-2-4-6-13;1-5(2,3)7-4-6/h2-6,14-15H,7-11H2,1H3;4H,1-3H3/t14-;/m0./s1
InChIKeyHURDIDNABLPMNR-UQKRIMTDSA-N
XLogP2.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.40
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

4-[(3-benzylpiperazin-1-yl)methyl]benzoic acid
CID 53414066
(3R)-1-benzyl-3-ethylpiperazine
CID 45356982
[(2R)-4-benzylpiperazin-2-yl]methanol;hydrochloride
CID 155487244
1-benzyl-3-(phenylmethoxymethyl)piperazine
CID 53395029
2-(4-benzylpiperazin-2-yl)propan-2-ol
CID 15087796
tert-butyl N-[2-(4-benzylpiperazin-2-yl)propyl]carbamate
CID 82667865
(3S)-1-benzyl-3-(3-phenylprop-2-enyl)piperazine
CID 69486967
1-benzyl-3-butylpiperazine
CID 19353079
3-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoic acid;hydrochloride
CID 146013000
(3R)-1-benzyl-3-fluoropyrrolidine;N-benzyl-N-methyl-1-phenylmethanamine;tert-butyl formate
CID 155724928
3-[[(3R)-3-propylpiperazin-1-yl]methyl]benzoic acid
CID 45072728
(3S)-1-benzyl-3-methylpiperazine;hydrochloride
CID 52982949

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-benzylpiperazin-2-yl]propan-2-one;tert-butyl formate?
The IUPAC name of 1-[(2S)-4-benzylpiperazin-2-yl]propan-2-one;tert-butyl formate (CID 174536749) is 1-[(2S)-4-benzylpiperazin-2-yl]propan-2-one;tert-butyl formate.
What is the SMILES notation for 1-[(2S)-4-benzylpiperazin-2-yl]propan-2-one;tert-butyl formate?
The canonical SMILES for 1-[(2S)-4-benzylpiperazin-2-yl]propan-2-one;tert-butyl formate is CC(=O)C[C@H]1CN(Cc2ccccc2)CCN1.CC(C)(C)OC=O.
What is the InChIKey of 1-[(2S)-4-benzylpiperazin-2-yl]propan-2-one;tert-butyl formate?
The InChIKey is HURDIDNABLPMNR-UQKRIMTDSA-N. The full InChI is InChI=1S/C14H20N2O.C5H10O2/c1-12(17)9-14-11-16(8-7-15-14)10-13-5-3-2-4-6-13;1-5(2,3)7-4-6/h2-6,14-15H,7-11H2,1H3;4H,1-3H3/t14-;/m0./s1.
What are the key properties of 1-[(2S)-4-benzylpiperazin-2-yl]propan-2-one;tert-butyl formate?
1-[(2S)-4-benzylpiperazin-2-yl]propan-2-one;tert-butyl formate has a molecular weight of 334.46 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-benzylpiperazin-2-yl]propan-2-one;tert-butyl formate is sourced from PubChem (CID 174536749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).