2-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethanesulfinate;hydrochloride

C11H23ClN3O4S- — CID 174799947

IUPAC2-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethanesulfinate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(C(CN)S(=O)[O-])CC1.Cl
InChIInChI=1S/C11H23N3O4S.ClH/c1-11(2,3)18-10(15)14-6-4-13(5-7-14)9(8-12)19(16)17;/h9H,4-8,12H2,1-3H3,(H,16,17);1H/p-1
InChIKeyMKCNJHJLMAVWCT-UHFFFAOYSA-M
MW328.84 g/mol
LogP0.12
Rot. Bonds3

About 2-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethanesulfinate;hydrochloride

2-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethanesulfinate;hydrochloride (PubChem CID 174799947) has the molecular formula C11H23ClN3O4S- and a molecular weight of 328.84 g/mol. Its IUPAC name is 2-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethanesulfinate;hydrochloride.

Molecular Properties

Compound Name2-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethanesulfinate;hydrochloride
PubChem CID174799947
Molecular FormulaC11H23ClN3O4S-
Molecular Weight328.84 g/mol
Exact Mass328.11
IUPAC Name2-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethanesulfinate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(C(CN)S(=O)[O-])CC1.Cl
InChIInChI=1S/C11H23N3O4S.ClH/c1-11(2,3)18-10(15)14-6-4-13(5-7-14)9(8-12)19(16)17;/h9H,4-8,12H2,1-3H3,(H,16,17);1H/p-1
InChIKeyMKCNJHJLMAVWCT-UHFFFAOYSA-M
XLogP0.12
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.84
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(3-amino-1,1-difluoropropan-2-yl)piperazine-1-carboxylate
CID 146049227
tert-butyl 4-(3-amino-2-methylpropyl)piperazine-1-carboxylate
CID 43251933
tert-butyl 4-(2-aminoacetyl)piperazine-1-carboxylate;hydrochloride
CID 54759044
tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;hydrochloride
CID 134159111
tert-butyl 4-(1,3-dichloropropan-2-yl)piperazine-1-carboxylate
CID 155146596
tert-butyl 4-(1-hydrazinyl-1-oxopropan-2-yl)piperazine-1-carboxylate
CID 71823809
tert-butyl 4-[(1R)-2-amino-1-phenylethyl]piperazine-1-carboxylate
CID 51623312
tert-butyl 4-(1-fluoroethyl)piperazine-1-carboxylate
CID 53421985
tert-butyl 4-(3-amino-2-methylpropyl)-1,4-diazepane-1-carboxylate
CID 43252008
tert-butyl 4-[(2S)-1-methoxypropan-2-yl]piperazine-1-carboxylate
CID 129370784
tert-butyl 4-[(2R)-4-hydroxybutan-2-yl]piperazine-1-carboxylate
CID 70034747
tert-butyl 4-(1-methoxy-3-methyl-1-oxobutan-2-yl)piperazine-1-carboxylate
CID 102205627

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethanesulfinate;hydrochloride?
The IUPAC name of 2-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethanesulfinate;hydrochloride (CID 174799947) is 2-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethanesulfinate;hydrochloride.
What is the SMILES notation for 2-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethanesulfinate;hydrochloride?
The canonical SMILES for 2-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethanesulfinate;hydrochloride is CC(C)(C)OC(=O)N1CCN(C(CN)S(=O)[O-])CC1.Cl.
What is the InChIKey of 2-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethanesulfinate;hydrochloride?
The InChIKey is MKCNJHJLMAVWCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H23N3O4S.ClH/c1-11(2,3)18-10(15)14-6-4-13(5-7-14)9(8-12)19(16)17;/h9H,4-8,12H2,1-3H3,(H,16,17);1H/p-1.
What are the key properties of 2-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethanesulfinate;hydrochloride?
2-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethanesulfinate;hydrochloride has a molecular weight of 328.84 g/mol, XLogP of 0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethanesulfinate;hydrochloride is sourced from PubChem (CID 174799947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).