(2R)-2-(tert-butylamino)-1-[(1R)-5-chlorocyclohexa-2,4-dien-1-yl]propan-1-one

C13H20ClNO — CID 70944854

IUPAC(2R)-2-(tert-butylamino)-1-[(1R)-5-chlorocyclohexa-2,4-dien-1-yl]propan-1-one
SMILESC[C@@H](NC(C)(C)C)C(=O)[C@H]1C=CC=C(Cl)C1
InChIInChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-7,9-10,15H,8H2,1-4H3/t9-,10+/m1/s1
InChIKeyDWRNEDLMHKWOIA-ZJUUUORDSA-N
MW241.76 g/mol
LogP3.03
Rot. Bonds3

About (2R)-2-(tert-butylamino)-1-[(1R)-5-chlorocyclohexa-2,4-dien-1-yl]propan-1-one

(2R)-2-(tert-butylamino)-1-[(1R)-5-chlorocyclohexa-2,4-dien-1-yl]propan-1-one (PubChem CID 70944854) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is (2R)-2-(tert-butylamino)-1-[(1R)-5-chlorocyclohexa-2,4-dien-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-(tert-butylamino)-1-[(1R)-5-chlorocyclohexa-2,4-dien-1-yl]propan-1-one
PubChem CID70944854
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC Name(2R)-2-(tert-butylamino)-1-[(1R)-5-chlorocyclohexa-2,4-dien-1-yl]propan-1-one
SMILESC[C@@H](NC(C)(C)C)C(=O)[C@H]1C=CC=C(Cl)C1
InChIInChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-7,9-10,15H,8H2,1-4H3/t9-,10+/m1/s1
InChIKeyDWRNEDLMHKWOIA-ZJUUUORDSA-N
XLogP3.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(tert-butylamino)-1-[(1R)-5-chlorocyclohexa-2,4-dien-1-yl]propan-1-one?
The IUPAC name of (2R)-2-(tert-butylamino)-1-[(1R)-5-chlorocyclohexa-2,4-dien-1-yl]propan-1-one (CID 70944854) is (2R)-2-(tert-butylamino)-1-[(1R)-5-chlorocyclohexa-2,4-dien-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-(tert-butylamino)-1-[(1R)-5-chlorocyclohexa-2,4-dien-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-(tert-butylamino)-1-[(1R)-5-chlorocyclohexa-2,4-dien-1-yl]propan-1-one is C[C@@H](NC(C)(C)C)C(=O)[C@H]1C=CC=C(Cl)C1.
What is the InChIKey of (2R)-2-(tert-butylamino)-1-[(1R)-5-chlorocyclohexa-2,4-dien-1-yl]propan-1-one?
The InChIKey is DWRNEDLMHKWOIA-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-7,9-10,15H,8H2,1-4H3/t9-,10+/m1/s1.
What are the key properties of (2R)-2-(tert-butylamino)-1-[(1R)-5-chlorocyclohexa-2,4-dien-1-yl]propan-1-one?
(2R)-2-(tert-butylamino)-1-[(1R)-5-chlorocyclohexa-2,4-dien-1-yl]propan-1-one has a molecular weight of 241.76 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(tert-butylamino)-1-[(1R)-5-chlorocyclohexa-2,4-dien-1-yl]propan-1-one is sourced from PubChem (CID 70944854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).