methyl (2S)-2-[[2-(dimethylamino)phenyl]carbamoyl]butanoate

C14H20N2O3 — CID 99801098

IUPACmethyl (2S)-2-[[2-(dimethylamino)phenyl]carbamoyl]butanoate
SMILESCC[C@@H](C(=O)Nc1ccccc1N(C)C)C(=O)OC
InChIInChI=1S/C14H20N2O3/c1-5-10(14(18)19-4)13(17)15-11-8-6-7-9-12(11)16(2)3/h6-10H,5H2,1-4H3,(H,15,17)/t10-/m0/s1
InChIKeyWETPFGKTZDIZKF-JTQLQIEISA-N
MW264.32 g/mol
LogP1.89
Rot. Bonds5

About methyl (2S)-2-[[2-(dimethylamino)phenyl]carbamoyl]butanoate

methyl (2S)-2-[[2-(dimethylamino)phenyl]carbamoyl]butanoate (PubChem CID 99801098) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(dimethylamino)phenyl]carbamoyl]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(dimethylamino)phenyl]carbamoyl]butanoate
PubChem CID99801098
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Namemethyl (2S)-2-[[2-(dimethylamino)phenyl]carbamoyl]butanoate
SMILESCC[C@@H](C(=O)Nc1ccccc1N(C)C)C(=O)OC
InChIInChI=1S/C14H20N2O3/c1-5-10(14(18)19-4)13(17)15-11-8-6-7-9-12(11)16(2)3/h6-10H,5H2,1-4H3,(H,15,17)/t10-/m0/s1
InChIKeyWETPFGKTZDIZKF-JTQLQIEISA-N
XLogP1.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-[[2-(dimethylamino)phenyl]carbamoyl]butanoate
CID 99801099
N-[2-(dimethylamino)phenyl]-2-methoxypropanamide
CID 47305682
N-[2-(dimethylamino)phenyl]-2-[(Z)-N'-hydroxycarbamimidoyl]pentanamide
CID 106760589
2-cyano-N-[2-(dimethylamino)phenyl]butanamide
CID 106759912
4-[2-(dimethylamino)anilino]-2,3-dimethyl-4-oxobutanoic acid
CID 103497232
1-[2-(dimethylamino)phenyl]-3-(3-ethyl-2-hydroxypentyl)urea
CID 111116846
(2S)-2-amino-N-[2-(dimethylamino)phenyl]-3,3-dimethylbutanamide
CID 61179694
2-amino-N-[2-(dimethylamino)phenyl]-3-phenylpropanamide
CID 43710155
2-[[2-(dimethylamino)phenyl]carbamoylamino]-3-methylpentanoic acid
CID 106760369
2-[[2-(dimethylamino)phenyl]carbamoyloxy]ethyl N-[2-(dimethylamino)phenyl]carbamate;hydrochloride
CID 54599742
methyl 2-[2-(dimethylamino)anilino]-2-oxoacetate
CID 106760603
N-[2-(dimethylamino)phenyl]-2-phenylbutanamide;2,2,2-trifluoroacetic acid
CID 50985949

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(dimethylamino)phenyl]carbamoyl]butanoate?
The IUPAC name of methyl (2S)-2-[[2-(dimethylamino)phenyl]carbamoyl]butanoate (CID 99801098) is methyl (2S)-2-[[2-(dimethylamino)phenyl]carbamoyl]butanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(dimethylamino)phenyl]carbamoyl]butanoate?
The canonical SMILES for methyl (2S)-2-[[2-(dimethylamino)phenyl]carbamoyl]butanoate is CC[C@@H](C(=O)Nc1ccccc1N(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[2-(dimethylamino)phenyl]carbamoyl]butanoate?
The InChIKey is WETPFGKTZDIZKF-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20N2O3/c1-5-10(14(18)19-4)13(17)15-11-8-6-7-9-12(11)16(2)3/h6-10H,5H2,1-4H3,(H,15,17)/t10-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(dimethylamino)phenyl]carbamoyl]butanoate?
methyl (2S)-2-[[2-(dimethylamino)phenyl]carbamoyl]butanoate has a molecular weight of 264.32 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(dimethylamino)phenyl]carbamoyl]butanoate is sourced from PubChem (CID 99801098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).