tert-butyl (2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazine-1-carboxylate

C18H24ClN3O2 — CID 156663186

IUPACtert-butyl (2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazine-1-carboxylate
SMILES[C-]#[N+]c1ccc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)cc1Cl
InChIInChI=1S/C18H24ClN3O2/c1-12-11-22(17(23)24-18(3,4)5)13(2)10-21(12)14-7-8-16(20-6)15(19)9-14/h7-9,12-13H,10-11H2,1-5H3/t12-,13+/m0/s1
InChIKeyBNMAKCDXBNABEW-QWHCGFSZSA-N
MW349.86 g/mol
LogP4.72
Rot. Bonds1

About tert-butyl (2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 156663186) has the molecular formula C18H24ClN3O2 and a molecular weight of 349.86 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazine-1-carboxylate
PubChem CID156663186
Molecular FormulaC18H24ClN3O2
Molecular Weight349.86 g/mol
Exact Mass349.16
IUPAC Nametert-butyl (2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazine-1-carboxylate
SMILES[C-]#[N+]c1ccc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)cc1Cl
InChIInChI=1S/C18H24ClN3O2/c1-12-11-22(17(23)24-18(3,4)5)13(2)10-21(12)14-7-8-16(20-6)15(19)9-14/h7-9,12-13H,10-11H2,1-5H3/t12-,13+/m0/s1
InChIKeyBNMAKCDXBNABEW-QWHCGFSZSA-N
XLogP4.72
TPSA37.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethyl-N-quinoxalin-2-ylpiperazine-1-carboxamide
CID 123989627
tert-butyl (2R,5S)-2,5-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylate
CID 122652880
tert-butyl 2,5-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylate
CID 122652660
tert-butyl 4-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]phenyl]piperazine-1-carboxylate
CID 171719635
tert-butyl (2S,5R)-4-[4-(3-ethoxy-3-oxopropyl)phenyl]-2,5-dimethylpiperazine-1-carboxylate
CID 139945179
tert-butyl (2R,5S)-4-chloro-2,5-dimethylpiperazine-1-carboxylate
CID 86683704
tert-butyl (2S,5S)-4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 135387432
tert-butyl (2R,5R)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 174152320
tert-butyl (1S,4S)-5-(4-acetyl-3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66877515
tert-butyl (1R,4R)-5-(4-acetyl-3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59177948
6-[(2R,5R)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 67514233
tert-butyl (2R,5S)-4-[7-bromo-6-chloro-2,8-bis[(2-methylpropan-2-yl)oxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 156507420

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazine-1-carboxylate (CID 156663186) is tert-butyl (2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazine-1-carboxylate is [C-]#[N+]c1ccc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)cc1Cl.
What is the InChIKey of tert-butyl (2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is BNMAKCDXBNABEW-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H24ClN3O2/c1-12-11-22(17(23)24-18(3,4)5)13(2)10-21(12)14-7-8-16(20-6)15(19)9-14/h7-9,12-13H,10-11H2,1-5H3/t12-,13+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 349.86 g/mol, XLogP of 4.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 156663186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).