(2S,5S)-5-benzyl-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carbonyl chloride

C16H21ClN2O2 — CID 138977927

IUPAC(2S,5S)-5-benzyl-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carbonyl chloride
SMILESCN1C(=O)[C@H](Cc2ccccc2)N(C(=O)Cl)[C@H]1C(C)(C)C
InChIInChI=1S/C16H21ClN2O2/c1-16(2,3)14-18(4)13(20)12(19(14)15(17)21)10-11-8-6-5-7-9-11/h5-9,12,14H,10H2,1-4H3/t12-,14-/m0/s1
InChIKeyVTPLNKFUNSPLOT-JSGCOSHPSA-N
MW308.81 g/mol
LogP3.10
Rot. Bonds2

About (2S,5S)-5-benzyl-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carbonyl chloride

(2S,5S)-5-benzyl-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carbonyl chloride (PubChem CID 138977927) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is (2S,5S)-5-benzyl-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carbonyl chloride.

Molecular Properties

Compound Name(2S,5S)-5-benzyl-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carbonyl chloride
PubChem CID138977927
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name(2S,5S)-5-benzyl-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carbonyl chloride
SMILESCN1C(=O)[C@H](Cc2ccccc2)N(C(=O)Cl)[C@H]1C(C)(C)C
InChIInChI=1S/C16H21ClN2O2/c1-16(2,3)14-18(4)13(20)12(19(14)15(17)21)10-11-8-6-5-7-9-11/h5-9,12,14H,10H2,1-4H3/t12-,14-/m0/s1
InChIKeyVTPLNKFUNSPLOT-JSGCOSHPSA-N
XLogP3.10
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(2S,5R)-1-benzoyl-5-benzyl-2-tert-butyl-3-methylimidazolidin-4-one
CID 91703996
5-benzyl-2-tert-butyl-N-(4-cyanophenyl)-N,3-dimethyl-4-oxoimidazolidine-1-carboxamide
CID 135142992
1-benzoyl-2-tert-butyl-3-methyl-5-(2-methylsulfanylethyl)imidazolidin-4-one
CID 571299
(5R)-1-acetyl-5-[(4-chlorophenyl)methyl]-3-methyl-2-phenylimidazolidin-4-one
CID 59072611
tert-butyl (2S,5S)-2-tert-butyl-5-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate
CID 102091498
CID 135021308
CID 135021308
1,4-diacetyl-3,6-dibenzylpiperazine-2,5-dione
CID 4680633
1-benzoyl-2-tert-butyl-3-methyl-5-propan-2-ylimidazolidin-4-one
CID 13491013
2-tert-butyl-N,3,5-trimethyl-4-oxo-N-phenylimidazolidine-1-carboxamide
CID 135142996
6-benzyl-1,4-dimethylpiperazine-2,3,5-trione
CID 13416223
(4R)-4-benzyl-3-methyl-2-methylidene-1,3-oxazolidin-5-one
CID 158048514
(3S,6S,9R,12S,15S,18R)-3,6,9,12,15,18-hexabenzyl-1,10-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 10855003

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-benzyl-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carbonyl chloride?
The IUPAC name of (2S,5S)-5-benzyl-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carbonyl chloride (CID 138977927) is (2S,5S)-5-benzyl-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carbonyl chloride.
What is the SMILES notation for (2S,5S)-5-benzyl-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carbonyl chloride?
The canonical SMILES for (2S,5S)-5-benzyl-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carbonyl chloride is CN1C(=O)[C@H](Cc2ccccc2)N(C(=O)Cl)[C@H]1C(C)(C)C.
What is the InChIKey of (2S,5S)-5-benzyl-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carbonyl chloride?
The InChIKey is VTPLNKFUNSPLOT-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c1-16(2,3)14-18(4)13(20)12(19(14)15(17)21)10-11-8-6-5-7-9-11/h5-9,12,14H,10H2,1-4H3/t12-,14-/m0/s1.
What are the key properties of (2S,5S)-5-benzyl-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carbonyl chloride?
(2S,5S)-5-benzyl-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carbonyl chloride has a molecular weight of 308.81 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-benzyl-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carbonyl chloride is sourced from PubChem (CID 138977927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).