tert-butyl 4-[4-(3-amino-1,2-dihydroxypropyl)phenyl]piperazine-1-carboxylate

C18H29N3O4 — CID 170829181

IUPACtert-butyl 4-[4-(3-amino-1,2-dihydroxypropyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(O)C(O)CN)cc2)CC1
InChIInChI=1S/C18H29N3O4/c1-18(2,3)25-17(24)21-10-8-20(9-11-21)14-6-4-13(5-7-14)16(23)15(22)12-19/h4-7,15-16,22-23H,8-12,19H2,1-3H3
InChIKeyGVEWKTGRKJVUFJ-UHFFFAOYSA-N
MW351.45 g/mol
LogP1.10
Rot. Bonds4

About tert-butyl 4-[4-(3-amino-1,2-dihydroxypropyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-(3-amino-1,2-dihydroxypropyl)phenyl]piperazine-1-carboxylate (PubChem CID 170829181) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-amino-1,2-dihydroxypropyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-amino-1,2-dihydroxypropyl)phenyl]piperazine-1-carboxylate
PubChem CID170829181
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Nametert-butyl 4-[4-(3-amino-1,2-dihydroxypropyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(O)C(O)CN)cc2)CC1
InChIInChI=1S/C18H29N3O4/c1-18(2,3)25-17(24)21-10-8-20(9-11-21)14-6-4-13(5-7-14)16(23)15(22)12-19/h4-7,15-16,22-23H,8-12,19H2,1-3H3
InChIKeyGVEWKTGRKJVUFJ-UHFFFAOYSA-N
XLogP1.10
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]piperazine-1-carboxylate
CID 171891387
tert-butyl 4-[4-(2-amino-1-hydroxyethyl)phenyl]-1,4-diazepane-1-carboxylate
CID 83971954
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
tert-butyl 4-[4-(2-aminoacetyl)phenyl]-1,4-diazepane-1-carboxylate
CID 83971764
tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
CID 57439881
tert-butyl 4-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
CID 69450157
tert-butyl 4-(4-methylsulfanylphenyl)piperazine-1-carboxylate;carbamic acid
CID 69249355
tert-butyl 4-[3-amino-4-(aminomethyl)phenyl]piperazine-1-carboxylate
CID 131732196
tert-butyl N-[2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propyl]carbamate
CID 170833378

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-amino-1,2-dihydroxypropyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-amino-1,2-dihydroxypropyl)phenyl]piperazine-1-carboxylate (CID 170829181) is tert-butyl 4-[4-(3-amino-1,2-dihydroxypropyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-amino-1,2-dihydroxypropyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-amino-1,2-dihydroxypropyl)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(C(O)C(O)CN)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-(3-amino-1,2-dihydroxypropyl)phenyl]piperazine-1-carboxylate?
The InChIKey is GVEWKTGRKJVUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-18(2,3)25-17(24)21-10-8-20(9-11-21)14-6-4-13(5-7-14)16(23)15(22)12-19/h4-7,15-16,22-23H,8-12,19H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(3-amino-1,2-dihydroxypropyl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(3-amino-1,2-dihydroxypropyl)phenyl]piperazine-1-carboxylate has a molecular weight of 351.45 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-amino-1,2-dihydroxypropyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 170829181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).