tert-butyl N-[[(2R)-4-benzoyl-3-oxo-2-prop-2-enylpiperazin-2-yl]methyl]carbamate

C20H27N3O4 — CID 175731169

IUPACtert-butyl N-[[(2R)-4-benzoyl-3-oxo-2-prop-2-enylpiperazin-2-yl]methyl]carbamate
SMILESC=CC[C@]1(CNC(=O)OC(C)(C)C)NCCN(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C20H27N3O4/c1-5-11-20(14-21-18(26)27-19(2,3)4)17(25)23(13-12-22-20)16(24)15-9-7-6-8-10-15/h5-10,22H,1,11-14H2,2-4H3,(H,21,26)/t20-/m1/s1
InChIKeyXQIZPCYWVJNQRL-HXUWFJFHSA-N
MW373.45 g/mol
LogP2.10
Rot. Bonds5

About tert-butyl N-[[(2R)-4-benzoyl-3-oxo-2-prop-2-enylpiperazin-2-yl]methyl]carbamate

tert-butyl N-[[(2R)-4-benzoyl-3-oxo-2-prop-2-enylpiperazin-2-yl]methyl]carbamate (PubChem CID 175731169) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is tert-butyl N-[[(2R)-4-benzoyl-3-oxo-2-prop-2-enylpiperazin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2R)-4-benzoyl-3-oxo-2-prop-2-enylpiperazin-2-yl]methyl]carbamate
PubChem CID175731169
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Nametert-butyl N-[[(2R)-4-benzoyl-3-oxo-2-prop-2-enylpiperazin-2-yl]methyl]carbamate
SMILESC=CC[C@]1(CNC(=O)OC(C)(C)C)NCCN(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C20H27N3O4/c1-5-11-20(14-21-18(26)27-19(2,3)4)17(25)23(13-12-22-20)16(24)15-9-7-6-8-10-15/h5-10,22H,1,11-14H2,2-4H3,(H,21,26)/t20-/m1/s1
InChIKeyXQIZPCYWVJNQRL-HXUWFJFHSA-N
XLogP2.10
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(3S)-1-benzoyl-3-methyl-3-prop-2-enylpiperidin-2-one
CID 53495094
tert-butyl N-[(1-benzoyl-4-fluoropiperidin-4-yl)methyl]carbamate
CID 67231354
tert-butyl (5R)-3-benzoyl-5-ethyl-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylate
CID 175731164
tert-butyl (5R)-3-benzoyl-5-(3-methoxy-3-oxopropyl)-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylate
CID 175731302
(3R)-1-benzoyl-3-fluoro-3-prop-2-enylpiperidin-2-one
CID 53495123
tert-butyl N-[[(1R,5S)-6-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate
CID 170430375
tert-butyl (2S)-2-(2-cyanoethyl)-4-(4-methylbenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2S)-4-(4-methylbenzoyl)-3-oxo-2-(3-oxobutyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2R)-4-(4-methylbenzoyl)-3-oxo-2-(phenylmethoxycarbonylaminomethyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxo-2-prop-2-enylpiperidine-1-carboxylate;methane
CID 164977505
1-O-tert-butyl 6-O-prop-2-enyl 4-benzoyl-5-oxo-1,4-diazepane-1,6-dicarboxylate
CID 154944611
tert-butyl N-[2-(2-oxo-3-prop-2-enyl-1H-indol-3-yl)ethyl]carbamate
CID 168996714
tert-butyl N-(1-phenylbut-3-enoxy)carbamate
CID 11173083
tert-butyl N-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]carbamate
CID 59332945
tert-butyl N-[(1,4-dibenzoylpiperazin-2-yl)methyl]carbamate
CID 140891865

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2R)-4-benzoyl-3-oxo-2-prop-2-enylpiperazin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(2R)-4-benzoyl-3-oxo-2-prop-2-enylpiperazin-2-yl]methyl]carbamate (CID 175731169) is tert-butyl N-[[(2R)-4-benzoyl-3-oxo-2-prop-2-enylpiperazin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2R)-4-benzoyl-3-oxo-2-prop-2-enylpiperazin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2R)-4-benzoyl-3-oxo-2-prop-2-enylpiperazin-2-yl]methyl]carbamate is C=CC[C@]1(CNC(=O)OC(C)(C)C)NCCN(C(=O)c2ccccc2)C1=O.
What is the InChIKey of tert-butyl N-[[(2R)-4-benzoyl-3-oxo-2-prop-2-enylpiperazin-2-yl]methyl]carbamate?
The InChIKey is XQIZPCYWVJNQRL-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-5-11-20(14-21-18(26)27-19(2,3)4)17(25)23(13-12-22-20)16(24)15-9-7-6-8-10-15/h5-10,22H,1,11-14H2,2-4H3,(H,21,26)/t20-/m1/s1.
What are the key properties of tert-butyl N-[[(2R)-4-benzoyl-3-oxo-2-prop-2-enylpiperazin-2-yl]methyl]carbamate?
tert-butyl N-[[(2R)-4-benzoyl-3-oxo-2-prop-2-enylpiperazin-2-yl]methyl]carbamate has a molecular weight of 373.45 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2R)-4-benzoyl-3-oxo-2-prop-2-enylpiperazin-2-yl]methyl]carbamate is sourced from PubChem (CID 175731169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).