tert-butyl 4-[2-[(1S)-1-aminoethyl]phenyl]piperazine-1-carboxylate

C17H27N3O2 — CID 67625337

IUPACtert-butyl 4-[2-[(1S)-1-aminoethyl]phenyl]piperazine-1-carboxylate
SMILESC[C@H](N)c1ccccc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H27N3O2/c1-13(18)14-7-5-6-8-15(14)19-9-11-20(12-10-19)16(21)22-17(2,3)4/h5-8,13H,9-12,18H2,1-4H3/t13-/m0/s1
InChIKeyQPFGETNVYDZABH-ZDUSSCGKSA-N
MW305.42 g/mol
LogP2.76
Rot. Bonds2

About tert-butyl 4-[2-[(1S)-1-aminoethyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(1S)-1-aminoethyl]phenyl]piperazine-1-carboxylate (PubChem CID 67625337) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl 4-[2-[(1S)-1-aminoethyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(1S)-1-aminoethyl]phenyl]piperazine-1-carboxylate
PubChem CID67625337
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Nametert-butyl 4-[2-[(1S)-1-aminoethyl]phenyl]piperazine-1-carboxylate
SMILESC[C@H](N)c1ccccc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H27N3O2/c1-13(18)14-7-5-6-8-15(14)19-9-11-20(12-10-19)16(21)22-17(2,3)4/h5-8,13H,9-12,18H2,1-4H3/t13-/m0/s1
InChIKeyQPFGETNVYDZABH-ZDUSSCGKSA-N
XLogP2.76
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]piperazine-1-carboxylate
CID 170883717
tert-butyl 4-[2-[(1S)-1-amino-2-methylpropyl]-4-methylphenyl]piperazine-1-carboxylate
CID 11595437
ethyl 4-[2-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate
CID 107877242
tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate
CID 114518325
tert-butyl 4-(3-hydroxy-2-methylphenyl)piperazine-1-carboxylate
CID 69243250
(1R)-1-[2-(azocan-1-yl)phenyl]ethanamine
CID 28801549
1-[2-(azepan-1-yl)phenyl]ethanamine
CID 10680362
tert-butyl 4-[2-[1-(4-bromoanilino)-4-hydroxybutyl]phenyl]piperazine-1-carboxylate
CID 155600734
tert-butyl 4-[1-(2-bromophenyl)ethyl]piperazine-1-carboxylate
CID 169409829
tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 104933388
tert-butyl 4-(2-amino-1-thiophen-2-ylpropyl)piperazine-1-carboxylate
CID 104933493
tert-butyl 4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]piperazine-1-carboxylate
CID 142156540

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(1S)-1-aminoethyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(1S)-1-aminoethyl]phenyl]piperazine-1-carboxylate (CID 67625337) is tert-butyl 4-[2-[(1S)-1-aminoethyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(1S)-1-aminoethyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(1S)-1-aminoethyl]phenyl]piperazine-1-carboxylate is C[C@H](N)c1ccccc1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[(1S)-1-aminoethyl]phenyl]piperazine-1-carboxylate?
The InChIKey is QPFGETNVYDZABH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-13(18)14-7-5-6-8-15(14)19-9-11-20(12-10-19)16(21)22-17(2,3)4/h5-8,13H,9-12,18H2,1-4H3/t13-/m0/s1.
What are the key properties of tert-butyl 4-[2-[(1S)-1-aminoethyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(1S)-1-aminoethyl]phenyl]piperazine-1-carboxylate has a molecular weight of 305.42 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(1S)-1-aminoethyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 67625337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).