tert-butyl 2-amino-3-(4-phenylpiperazin-1-yl)propanoate

C17H27N3O2 — CID 174641215

IUPACtert-butyl 2-amino-3-(4-phenylpiperazin-1-yl)propanoate
SMILESCC(C)(C)OC(=O)C(N)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)15(18)13-19-9-11-20(12-10-19)14-7-5-4-6-8-14/h4-8,15H,9-13,18H2,1-3H3
InChIKeyHDOQHGHQDQTMPM-UHFFFAOYSA-N
MW305.42 g/mol
LogP1.48
Rot. Bonds4

About tert-butyl 2-amino-3-(4-phenylpiperazin-1-yl)propanoate

tert-butyl 2-amino-3-(4-phenylpiperazin-1-yl)propanoate (PubChem CID 174641215) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl 2-amino-3-(4-phenylpiperazin-1-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-3-(4-phenylpiperazin-1-yl)propanoate
PubChem CID174641215
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Nametert-butyl 2-amino-3-(4-phenylpiperazin-1-yl)propanoate
SMILESCC(C)(C)OC(=O)C(N)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)15(18)13-19-9-11-20(12-10-19)14-7-5-4-6-8-14/h4-8,15H,9-13,18H2,1-3H3
InChIKeyHDOQHGHQDQTMPM-UHFFFAOYSA-N
XLogP1.48
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-3-(4-phenylpiperazin-1-yl)propanoic acid
CID 177277413
tert-butyl N-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]carbamate
CID 176742069
(2S)-3-methyl-1-(4-phenylpiperazin-1-yl)butan-2-amine
CID 22689467
1-[(2S)-1-hydroxypropan-2-yl]-3-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]urea
CID 97019834
ethyl 3-hydroxy-4-(4-phenylpiperazin-1-yl)butanoate
CID 82771388
1-amino-N-[1-(4-phenylpiperazin-1-yl)propan-2-yl]cyclopentane-1-carboxamide
CID 119903462
2-phenyl-3-(4-phenylpiperazin-1-yl)propanoic acid
CID 19433570
tert-butyl (2S)-2-amino-3-(1,3-dioxoisoindol-2-yl)propanoate;hydrochloride
CID 127255651
2-methyl-3-(methylamino)-N-[1-(4-phenylpiperazin-1-yl)propan-2-yl]propanamide;trihydrochloride
CID 119903471
(2S)-2-methylsulfonyl-N-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]propanamide
CID 95776431
ethyl 2-(4-phenylpiperazin-1-yl)acetate
CID 3044259
2,2-dimethyl-3-(4-phenylpiperazin-1-yl)propanehydrazide
CID 79627852

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-(4-phenylpiperazin-1-yl)propanoate?
The IUPAC name of tert-butyl 2-amino-3-(4-phenylpiperazin-1-yl)propanoate (CID 174641215) is tert-butyl 2-amino-3-(4-phenylpiperazin-1-yl)propanoate.
What is the SMILES notation for tert-butyl 2-amino-3-(4-phenylpiperazin-1-yl)propanoate?
The canonical SMILES for tert-butyl 2-amino-3-(4-phenylpiperazin-1-yl)propanoate is CC(C)(C)OC(=O)C(N)CN1CCN(c2ccccc2)CC1.
What is the InChIKey of tert-butyl 2-amino-3-(4-phenylpiperazin-1-yl)propanoate?
The InChIKey is HDOQHGHQDQTMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)15(18)13-19-9-11-20(12-10-19)14-7-5-4-6-8-14/h4-8,15H,9-13,18H2,1-3H3.
What are the key properties of tert-butyl 2-amino-3-(4-phenylpiperazin-1-yl)propanoate?
tert-butyl 2-amino-3-(4-phenylpiperazin-1-yl)propanoate has a molecular weight of 305.42 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-(4-phenylpiperazin-1-yl)propanoate is sourced from PubChem (CID 174641215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).