(2S)-4-[(4-amino-2-chlorophenyl)methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylate

C17H26ClN3O2 — CID 68841576

IUPAC(2S)-4-[(4-amino-2-chlorophenyl)methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylate
SMILESC[C@H]1CN(Cc2ccc(N)cc2Cl)CC[N+]1(C(=O)[O-])C(C)(C)C
InChIInChI=1S/C17H26ClN3O2/c1-12-10-20(11-13-5-6-14(19)9-15(13)18)7-8-21(12,16(22)23)17(2,3)4/h5-6,9,12H,7-8,10-11,19H2,1-4H3/t12-,21?/m0/s1
InChIKeyOSEOQXVDXUNYKV-SXWUCCAISA-N
MW339.87 g/mol
LogP2.08
Rot. Bonds2

About (2S)-4-[(4-amino-2-chlorophenyl)methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylate

(2S)-4-[(4-amino-2-chlorophenyl)methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylate (PubChem CID 68841576) has the molecular formula C17H26ClN3O2 and a molecular weight of 339.87 g/mol. Its IUPAC name is (2S)-4-[(4-amino-2-chlorophenyl)methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylate.

Molecular Properties

Compound Name(2S)-4-[(4-amino-2-chlorophenyl)methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylate
PubChem CID68841576
Molecular FormulaC17H26ClN3O2
Molecular Weight339.87 g/mol
Exact Mass339.17
IUPAC Name(2S)-4-[(4-amino-2-chlorophenyl)methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylate
SMILESC[C@H]1CN(Cc2ccc(N)cc2Cl)CC[N+]1(C(=O)[O-])C(C)(C)C
InChIInChI=1S/C17H26ClN3O2/c1-12-10-20(11-13-5-6-14(19)9-15(13)18)7-8-21(12,16(22)23)17(2,3)4/h5-6,9,12H,7-8,10-11,19H2,1-4H3/t12-,21?/m0/s1
InChIKeyOSEOQXVDXUNYKV-SXWUCCAISA-N
XLogP2.08
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[(4-amino-2-chlorophenyl)methyl]pyrrolidine-3,4-diol
CID 106667970
3-chloro-4-[(4-methylpiperazin-1-yl)methyl]aniline
CID 28721933
4-(azepan-1-ylmethyl)-3-chloroaniline
CID 28721850
4-chloro-3-[(2,6-dimethylmorpholin-4-yl)methyl]aniline
CID 43169075
[1-[(2-chloro-4-methylphenyl)methyl]-4-methylpiperidin-3-yl]methanamine
CID 106865716
4-[(3-tert-butylpyrrolidin-1-yl)methyl]-3-chlorobenzoic acid
CID 102670024
3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 102669966
1-[(5-amino-2-chlorophenyl)methyl]azetidin-3-ol
CID 68627657
[3-chloro-4-[(2-methylthiomorpholin-4-yl)methyl]phenyl]methanamine
CID 102663098
4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-chloroaniline
CID 55117451
N-[1-[(4-carbamothioyl-2-chlorophenyl)methyl]pyrrolidin-3-yl]acetamide
CID 102666341
(NE)-N-[1-[(2-chloro-4-methylphenyl)methyl]-3-methylpiperidin-4-ylidene]hydroxylamine
CID 106863951

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(4-amino-2-chlorophenyl)methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylate?
The IUPAC name of (2S)-4-[(4-amino-2-chlorophenyl)methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylate (CID 68841576) is (2S)-4-[(4-amino-2-chlorophenyl)methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylate.
What is the SMILES notation for (2S)-4-[(4-amino-2-chlorophenyl)methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylate?
The canonical SMILES for (2S)-4-[(4-amino-2-chlorophenyl)methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylate is C[C@H]1CN(Cc2ccc(N)cc2Cl)CC[N+]1(C(=O)[O-])C(C)(C)C.
What is the InChIKey of (2S)-4-[(4-amino-2-chlorophenyl)methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylate?
The InChIKey is OSEOQXVDXUNYKV-SXWUCCAISA-N. The full InChI is InChI=1S/C17H26ClN3O2/c1-12-10-20(11-13-5-6-14(19)9-15(13)18)7-8-21(12,16(22)23)17(2,3)4/h5-6,9,12H,7-8,10-11,19H2,1-4H3/t12-,21?/m0/s1.
What are the key properties of (2S)-4-[(4-amino-2-chlorophenyl)methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylate?
(2S)-4-[(4-amino-2-chlorophenyl)methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylate has a molecular weight of 339.87 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(4-amino-2-chlorophenyl)methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylate is sourced from PubChem (CID 68841576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).