methyl 2-[(4-chlorophenyl)methylamino]-3-methylbutanoate

C13H18ClNO2 — CID 4794414

IUPACmethyl 2-[(4-chlorophenyl)methylamino]-3-methylbutanoate
SMILESCOC(=O)C(NCc1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C13H18ClNO2/c1-9(2)12(13(16)17-3)15-8-10-4-6-11(14)7-5-10/h4-7,9,12,15H,8H2,1-3H3
InChIKeyWWPDSTHUZRRKCU-UHFFFAOYSA-N
MW255.74 g/mol
LogP2.63
Rot. Bonds5

About methyl 2-[(4-chlorophenyl)methylamino]-3-methylbutanoate

methyl 2-[(4-chlorophenyl)methylamino]-3-methylbutanoate (PubChem CID 4794414) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is methyl 2-[(4-chlorophenyl)methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(4-chlorophenyl)methylamino]-3-methylbutanoate
PubChem CID4794414
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Namemethyl 2-[(4-chlorophenyl)methylamino]-3-methylbutanoate
SMILESCOC(=O)C(NCc1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C13H18ClNO2/c1-9(2)12(13(16)17-3)15-8-10-4-6-11(14)7-5-10/h4-7,9,12,15H,8H2,1-3H3
InChIKeyWWPDSTHUZRRKCU-UHFFFAOYSA-N
XLogP2.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(R)-2-[3-(4-Chloro-benzyl)-ureido]-4-methyl-pentanoic acid methyl ester
CID 2013034
(S)-2-[3-(4-Chloro-benzyl)-ureido]-3-methyl-pentanoic acid
CID 16682236
Methyl 2-(benzylamino)propanoate
CID 426249
methyl N-[(2-chlorobenzyl)carbamoyl]-L-valinate
CID 664515
N-[(4-chlorobenzyl)carbamoyl]-L-leucine
CID 664526
methyl (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 2190921
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 4336514
Methyl 2-[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]amino]acetate
CID 5005247
methyl N-[3-(4-chlorophenyl)acryloyl]leucinate
CID 5738090
methyl (2S,3S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-methylpentanoate
CID 76323962
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] butanoate
CID 2371650
4-[(1-(S)-methoxycarbonyl-2-methyl-propylamino)-methyl]phenylboronic acid
CID 42609730

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chlorophenyl)methylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(4-chlorophenyl)methylamino]-3-methylbutanoate (CID 4794414) is methyl 2-[(4-chlorophenyl)methylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(4-chlorophenyl)methylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(4-chlorophenyl)methylamino]-3-methylbutanoate is COC(=O)C(NCc1ccc(Cl)cc1)C(C)C.
What is the InChIKey of methyl 2-[(4-chlorophenyl)methylamino]-3-methylbutanoate?
The InChIKey is WWPDSTHUZRRKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-9(2)12(13(16)17-3)15-8-10-4-6-11(14)7-5-10/h4-7,9,12,15H,8H2,1-3H3.
What are the key properties of methyl 2-[(4-chlorophenyl)methylamino]-3-methylbutanoate?
methyl 2-[(4-chlorophenyl)methylamino]-3-methylbutanoate has a molecular weight of 255.74 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chlorophenyl)methylamino]-3-methylbutanoate is sourced from PubChem (CID 4794414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).