tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate

C20H29N3O4 — CID 42897084

IUPACtert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(=O)N1CCN(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H29N3O4/c1-15(24)22-10-12-23(13-11-22)18(25)17(14-16-8-6-5-7-9-16)21-19(26)27-20(2,3)4/h5-9,17H,10-14H2,1-4H3,(H,21,26)
InChIKeySJVSTKDUGHOMTL-UHFFFAOYSA-N
MW375.47 g/mol
LogP1.81
Rot. Bonds4

About tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 42897084) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID42897084
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Nametert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(=O)N1CCN(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H29N3O4/c1-15(24)22-10-12-23(13-11-22)18(25)17(14-16-8-6-5-7-9-16)21-19(26)27-20(2,3)4/h5-9,17H,10-14H2,1-4H3,(H,21,26)
InChIKeySJVSTKDUGHOMTL-UHFFFAOYSA-N
XLogP1.81
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
CID 14308226
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14281310
tert-butyl N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31806428
tert-butyl N-[1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 56571966
benzyl 4-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 54139954
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-3-[4-[4-(3-amino-3-oxo-2-phenylmethoxypropyl)phenoxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 69113426
tert-butyl N-[(2S)-1-(1,3,3a,7a-tetrahydroisoindol-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 67385075
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
(2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 92507202
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-3-[4-[4-(1-amino-1-oxo-3-phenylmethoxypropan-2-yl)phenoxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 69113427
methyl 3-[4-[4-[(2S)-3-(4-acetylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]phenyl]propanoate
CID 59751132
tert-butyl N-[(2S)-1-[6-hydroxy-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]-1,4-diazepan-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 139822148

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate (CID 42897084) is tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate is CC(=O)N1CCN(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is SJVSTKDUGHOMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-15(24)22-10-12-23(13-11-22)18(25)17(14-16-8-6-5-7-9-16)21-19(26)27-20(2,3)4/h5-9,17H,10-14H2,1-4H3,(H,21,26).
What are the key properties of tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 375.47 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 42897084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).