ethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]piperazin-1-yl]acetate

C19H27ClN4O4 — CID 30723646

IUPACethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN([C@H](C)C(=O)NC(=O)NC)CC1
InChIInChI=1S/C19H27ClN4O4/c1-4-28-18(26)16(14-5-7-15(20)8-6-14)24-11-9-23(10-12-24)13(2)17(25)22-19(27)21-3/h5-8,13,16H,4,9-12H2,1-3H3,(H2,21,22,25,27)/t13-,16+/m1/s1
InChIKeyKIZBXRSQMIHIII-CJNGLKHVSA-N
MW410.90 g/mol
LogP1.41
Rot. Bonds6

About ethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]piperazin-1-yl]acetate

ethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]piperazin-1-yl]acetate (PubChem CID 30723646) has the molecular formula C19H27ClN4O4 and a molecular weight of 410.90 g/mol. Its IUPAC name is ethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]piperazin-1-yl]acetate
PubChem CID30723646
Molecular FormulaC19H27ClN4O4
Molecular Weight410.90 g/mol
Exact Mass410.17
IUPAC Nameethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN([C@H](C)C(=O)NC(=O)NC)CC1
InChIInChI=1S/C19H27ClN4O4/c1-4-28-18(26)16(14-5-7-15(20)8-6-14)24-11-9-23(10-12-24)13(2)17(25)22-19(27)21-3/h5-8,13,16H,4,9-12H2,1-3H3,(H2,21,22,25,27)/t13-,16+/m1/s1
InChIKeyKIZBXRSQMIHIII-CJNGLKHVSA-N
XLogP1.41
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2R)-2-(4-chlorophenyl)-2-[4-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]piperazin-1-yl]acetate
CID 30723639
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CID 42939526
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(2S)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide
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N-(methylcarbamoyl)-2-[4-(2-methylphenyl)piperazin-1-yl]propanamide
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(2S)-2-(4-benzylpiperazin-1-yl)-N-(methylcarbamoyl)propanamide
CID 8902343
2-[4-(1-aminopentan-2-yl)piperazin-1-yl]-N-(methylcarbamoyl)propanamide
CID 63340073
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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]piperazin-1-yl]acetate?
The IUPAC name of ethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]piperazin-1-yl]acetate (CID 30723646) is ethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]piperazin-1-yl]acetate is CCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN([C@H](C)C(=O)NC(=O)NC)CC1.
What is the InChIKey of ethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]piperazin-1-yl]acetate?
The InChIKey is KIZBXRSQMIHIII-CJNGLKHVSA-N. The full InChI is InChI=1S/C19H27ClN4O4/c1-4-28-18(26)16(14-5-7-15(20)8-6-14)24-11-9-23(10-12-24)13(2)17(25)22-19(27)21-3/h5-8,13,16H,4,9-12H2,1-3H3,(H2,21,22,25,27)/t13-,16+/m1/s1.
What are the key properties of ethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]piperazin-1-yl]acetate?
ethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]piperazin-1-yl]acetate has a molecular weight of 410.90 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 30723646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).