ditert-butyl (2S)-2-[(4-chlorophenyl)methylideneamino]-2-methylbutanedioate

C20H28ClNO4 — CID 135055645

IUPACditert-butyl (2S)-2-[(4-chlorophenyl)methylideneamino]-2-methylbutanedioate
SMILESCC(C)(C)OC(=O)C[C@](C)(/N=C/c1ccc(Cl)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H28ClNO4/c1-18(2,3)25-16(23)12-20(7,17(24)26-19(4,5)6)22-13-14-8-10-15(21)11-9-14/h8-11,13H,12H2,1-7H3/b22-13+/t20-/m0/s1
InChIKeyJPYUBDAOZUTAMT-BOURKTIISA-N
MW381.90 g/mol
LogP4.59
Rot. Bonds5

About ditert-butyl (2S)-2-[(4-chlorophenyl)methylideneamino]-2-methylbutanedioate

ditert-butyl (2S)-2-[(4-chlorophenyl)methylideneamino]-2-methylbutanedioate (PubChem CID 135055645) has the molecular formula C20H28ClNO4 and a molecular weight of 381.90 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[(4-chlorophenyl)methylideneamino]-2-methylbutanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-[(4-chlorophenyl)methylideneamino]-2-methylbutanedioate
PubChem CID135055645
Molecular FormulaC20H28ClNO4
Molecular Weight381.90 g/mol
Exact Mass381.17
IUPAC Nameditert-butyl (2S)-2-[(4-chlorophenyl)methylideneamino]-2-methylbutanedioate
SMILESCC(C)(C)OC(=O)C[C@](C)(/N=C/c1ccc(Cl)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H28ClNO4/c1-18(2,3)25-16(23)12-20(7,17(24)26-19(4,5)6)22-13-14-8-10-15(21)11-9-14/h8-11,13H,12H2,1-7H3/b22-13+/t20-/m0/s1
InChIKeyJPYUBDAOZUTAMT-BOURKTIISA-N
XLogP4.59
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[(4-chlorophenyl)methylideneamino]-2-methylbutanedioate?
The IUPAC name of ditert-butyl (2S)-2-[(4-chlorophenyl)methylideneamino]-2-methylbutanedioate (CID 135055645) is ditert-butyl (2S)-2-[(4-chlorophenyl)methylideneamino]-2-methylbutanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-[(4-chlorophenyl)methylideneamino]-2-methylbutanedioate?
The canonical SMILES for ditert-butyl (2S)-2-[(4-chlorophenyl)methylideneamino]-2-methylbutanedioate is CC(C)(C)OC(=O)C[C@](C)(/N=C/c1ccc(Cl)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-2-[(4-chlorophenyl)methylideneamino]-2-methylbutanedioate?
The InChIKey is JPYUBDAOZUTAMT-BOURKTIISA-N. The full InChI is InChI=1S/C20H28ClNO4/c1-18(2,3)25-16(23)12-20(7,17(24)26-19(4,5)6)22-13-14-8-10-15(21)11-9-14/h8-11,13H,12H2,1-7H3/b22-13+/t20-/m0/s1.
What are the key properties of ditert-butyl (2S)-2-[(4-chlorophenyl)methylideneamino]-2-methylbutanedioate?
ditert-butyl (2S)-2-[(4-chlorophenyl)methylideneamino]-2-methylbutanedioate has a molecular weight of 381.90 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-[(4-chlorophenyl)methylideneamino]-2-methylbutanedioate is sourced from PubChem (CID 135055645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).