ethyl (3R)-3-[(2,5-dichlorophenyl)carbamoylamino]butanoate

C13H16Cl2N2O3 — CID 96542158

IUPACethyl (3R)-3-[(2,5-dichlorophenyl)carbamoylamino]butanoate
SMILESCCOC(=O)C[C@@H](C)NC(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H16Cl2N2O3/c1-3-20-12(18)6-8(2)16-13(19)17-11-7-9(14)4-5-10(11)15/h4-5,7-8H,3,6H2,1-2H3,(H2,16,17,19)/t8-/m1/s1
InChIKeyZKYPWAOXTWMFCW-MRVPVSSYSA-N
MW319.19 g/mol
LogP3.46
Rot. Bonds5

About ethyl (3R)-3-[(2,5-dichlorophenyl)carbamoylamino]butanoate

ethyl (3R)-3-[(2,5-dichlorophenyl)carbamoylamino]butanoate (PubChem CID 96542158) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is ethyl (3R)-3-[(2,5-dichlorophenyl)carbamoylamino]butanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[(2,5-dichlorophenyl)carbamoylamino]butanoate
PubChem CID96542158
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Nameethyl (3R)-3-[(2,5-dichlorophenyl)carbamoylamino]butanoate
SMILESCCOC(=O)C[C@@H](C)NC(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H16Cl2N2O3/c1-3-20-12(18)6-8(2)16-13(19)17-11-7-9(14)4-5-10(11)15/h4-5,7-8H,3,6H2,1-2H3,(H2,16,17,19)/t8-/m1/s1
InChIKeyZKYPWAOXTWMFCW-MRVPVSSYSA-N
XLogP3.46
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dichlorophenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 79023669
ethyl 3-[(5-chloro-2,4-dimethoxyphenyl)carbamoylamino]butanoate
CID 3289741
ethyl (3R)-3-[(2-chloro-3-pyridinyl)carbamoylamino]butanoate
CID 96542162
1-(1-aminobutan-2-yl)-3-(2,5-dichlorophenyl)urea
CID 65193306
3-[(5-chloro-2-fluorophenyl)carbamoylamino]butanoic acid
CID 61199394
1-(2,5-dichlorophenyl)-3-(3-oxobutan-2-yl)urea
CID 64994195
3-[(5-bromo-2-chlorophenyl)carbamoylamino]butanoic acid
CID 62907932
1-(2,5-dichlorophenyl)-3-(1,3-dihydroxypropan-2-yl)urea
CID 65313053
1-[1-(4-aminophenyl)ethyl]-3-(2,5-dichlorophenyl)urea
CID 43554965
(2S)-2-[(2,5-dichlorophenyl)carbamoylamino]pentanoic acid
CID 107564807
N-(2,5-dichlorophenyl)-N'-propan-2-yloxamide
CID 2988512
N-butan-2-yl-N'-(2,5-dichlorophenyl)-2,2-dimethylpropanediamide
CID 108958327

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[(2,5-dichlorophenyl)carbamoylamino]butanoate?
The IUPAC name of ethyl (3R)-3-[(2,5-dichlorophenyl)carbamoylamino]butanoate (CID 96542158) is ethyl (3R)-3-[(2,5-dichlorophenyl)carbamoylamino]butanoate.
What is the SMILES notation for ethyl (3R)-3-[(2,5-dichlorophenyl)carbamoylamino]butanoate?
The canonical SMILES for ethyl (3R)-3-[(2,5-dichlorophenyl)carbamoylamino]butanoate is CCOC(=O)C[C@@H](C)NC(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of ethyl (3R)-3-[(2,5-dichlorophenyl)carbamoylamino]butanoate?
The InChIKey is ZKYPWAOXTWMFCW-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c1-3-20-12(18)6-8(2)16-13(19)17-11-7-9(14)4-5-10(11)15/h4-5,7-8H,3,6H2,1-2H3,(H2,16,17,19)/t8-/m1/s1.
What are the key properties of ethyl (3R)-3-[(2,5-dichlorophenyl)carbamoylamino]butanoate?
ethyl (3R)-3-[(2,5-dichlorophenyl)carbamoylamino]butanoate has a molecular weight of 319.19 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[(2,5-dichlorophenyl)carbamoylamino]butanoate is sourced from PubChem (CID 96542158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).