methyl (3R)-4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-methyl-4-oxobutanoate

C14H17ClFNO3 — CID 97086450

IUPACmethyl (3R)-4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-methyl-4-oxobutanoate
SMILESCOC(=O)C[C@@H](C)C(=O)N(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C14H17ClFNO3/c1-9(7-13(18)20-3)14(19)17(2)8-10-11(15)5-4-6-12(10)16/h4-6,9H,7-8H2,1-3H3/t9-/m1/s1
InChIKeyDLHLWPOLTSJUTN-SECBINFHSA-N
MW301.75 g/mol
LogP2.64
Rot. Bonds5

About methyl (3R)-4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-methyl-4-oxobutanoate

methyl (3R)-4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-methyl-4-oxobutanoate (PubChem CID 97086450) has the molecular formula C14H17ClFNO3 and a molecular weight of 301.75 g/mol. Its IUPAC name is methyl (3R)-4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (3R)-4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-methyl-4-oxobutanoate
PubChem CID97086450
Molecular FormulaC14H17ClFNO3
Molecular Weight301.75 g/mol
Exact Mass301.09
IUPAC Namemethyl (3R)-4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-methyl-4-oxobutanoate
SMILESCOC(=O)C[C@@H](C)C(=O)N(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C14H17ClFNO3/c1-9(7-13(18)20-3)14(19)17(2)8-10-11(15)5-4-6-12(10)16/h4-6,9H,7-8H2,1-3H3/t9-/m1/s1
InChIKeyDLHLWPOLTSJUTN-SECBINFHSA-N
XLogP2.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 1-(2-chloro-6-fluorobenzyl)-4-piperidinecarboxylate
CID 723339
Ethyl 1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidine-4-carboxylate
CID 1094120
Methyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-4-oxobutanoate
CID 76070772
4-[(2-Chlorophenyl)methylamino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid
CID 2738282
Ethyl 1-(2-chloro-6-fluorobenzoyl)piperidine-4-carboxylate
CID 2813096
Ethyl 4-{[1-(2-chloro-6-fluorobenzyl)piperidin-4-yl]carbonyl}piperazine-1-carboxylate
CID 2903612
N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-2-methylpropanamide
CID 22954083
methyl (3S)-4-[butyl-[(2-fluoro-5-methylphenyl)methyl]amino]-3-methyl-4-oxobutanoate
CID 59082310
methyl (3S)-4-[(2-fluoro-5-methylphenyl)methyl-heptylamino]-3-methyl-4-oxobutanoate
CID 59082329
Methyl 1-(3-chloro-4-fluorobenzyl)-5,6-dihydropyridin-2(1h)-one-4-carboxylate
CID 69067967
Methyl 4-[3-[carbamoyl-[(2-chlorophenyl)methyl]amino]propyl-[2-(4-fluorophenyl)ethyl]amino]butanoate
CID 70129128
Dimethyl 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylate
CID 86646599

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-methyl-4-oxobutanoate?
The IUPAC name of methyl (3R)-4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-methyl-4-oxobutanoate (CID 97086450) is methyl (3R)-4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-methyl-4-oxobutanoate.
What is the SMILES notation for methyl (3R)-4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-methyl-4-oxobutanoate?
The canonical SMILES for methyl (3R)-4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-methyl-4-oxobutanoate is COC(=O)C[C@@H](C)C(=O)N(C)Cc1c(F)cccc1Cl.
What is the InChIKey of methyl (3R)-4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-methyl-4-oxobutanoate?
The InChIKey is DLHLWPOLTSJUTN-SECBINFHSA-N. The full InChI is InChI=1S/C14H17ClFNO3/c1-9(7-13(18)20-3)14(19)17(2)8-10-11(15)5-4-6-12(10)16/h4-6,9H,7-8H2,1-3H3/t9-/m1/s1.
What are the key properties of methyl (3R)-4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-methyl-4-oxobutanoate?
methyl (3R)-4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-methyl-4-oxobutanoate has a molecular weight of 301.75 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-methyl-4-oxobutanoate is sourced from PubChem (CID 97086450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).