methyl 2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]-5-chlorobenzoate

C14H18ClNO4 — CID 94172138

IUPACmethyl 2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]-5-chlorobenzoate
SMILESCC[C@H](C)NC(=O)COc1ccc(Cl)cc1C(=O)OC
InChIInChI=1S/C14H18ClNO4/c1-4-9(2)16-13(17)8-20-12-6-5-10(15)7-11(12)14(18)19-3/h5-7,9H,4,8H2,1-3H3,(H,16,17)/t9-/m0/s1
InChIKeySNBDYQFVDMHTTQ-VIFPVBQESA-N
MW299.75 g/mol
LogP2.42
Rot. Bonds6

About methyl 2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]-5-chlorobenzoate

methyl 2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]-5-chlorobenzoate (PubChem CID 94172138) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is methyl 2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]-5-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]-5-chlorobenzoate
PubChem CID94172138
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Namemethyl 2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]-5-chlorobenzoate
SMILESCC[C@H](C)NC(=O)COc1ccc(Cl)cc1C(=O)OC
InChIInChI=1S/C14H18ClNO4/c1-4-9(2)16-13(17)8-20-12-6-5-10(15)7-11(12)14(18)19-3/h5-7,9H,4,8H2,1-3H3,(H,16,17)/t9-/m0/s1
InChIKeySNBDYQFVDMHTTQ-VIFPVBQESA-N
XLogP2.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]-5-chlorobenzoate with MolForge

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Related Compounds

2-(2-acetyl-4-chlorophenoxy)-N-[(2R)-butan-2-yl]acetamide
CID 7167702
2-[2-(butan-2-ylamino)-2-oxoethoxy]-5-chlorobenzamide
CID 42904332
N-butan-2-yl-2-(4-chloro-2-methylphenoxy)acetamide
CID 3558028
2-(2-amino-5-chlorophenoxy)-N-butan-2-ylacetamide
CID 62305337
N-butan-2-yl-2-[4-chloro-2-(ethylaminomethyl)phenoxy]acetamide
CID 43277958
2-[2-(2-aminobutyl)-4-chlorophenoxy]-N-butan-2-ylacetamide
CID 60908333
N-butan-2-yl-2-(5-chloro-2-cyanophenoxy)acetamide
CID 80708257
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 2621932
(E)-3-[2-[2-(butan-2-ylamino)-2-oxoethoxy]-5-chlorophenyl]prop-2-enoic acid
CID 43324972
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7471728
N-[(2S)-butan-2-yl]-5-chloro-2-methoxybenzamide
CID 848311
5-chloro-2-[2-(6-methylheptan-2-ylamino)-2-oxoethoxy]benzamide
CID 46607912

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]-5-chlorobenzoate?
The IUPAC name of methyl 2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]-5-chlorobenzoate (CID 94172138) is methyl 2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]-5-chlorobenzoate.
What is the SMILES notation for methyl 2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]-5-chlorobenzoate?
The canonical SMILES for methyl 2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]-5-chlorobenzoate is CC[C@H](C)NC(=O)COc1ccc(Cl)cc1C(=O)OC.
What is the InChIKey of methyl 2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]-5-chlorobenzoate?
The InChIKey is SNBDYQFVDMHTTQ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-4-9(2)16-13(17)8-20-12-6-5-10(15)7-11(12)14(18)19-3/h5-7,9H,4,8H2,1-3H3,(H,16,17)/t9-/m0/s1.
What are the key properties of methyl 2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]-5-chlorobenzoate?
methyl 2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]-5-chlorobenzoate has a molecular weight of 299.75 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]-5-chlorobenzoate is sourced from PubChem (CID 94172138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).