(3,4-dichlorophenyl)methyl (2S)-2-[[1-(ethylamino)-5-fluoro-1,4-dioxopentan-3-yl]carbamoyl]piperidine-1-carboxylate

C21H26Cl2FN3O5 — CID 10163418

IUPAC(3,4-dichlorophenyl)methyl (2S)-2-[[1-(ethylamino)-5-fluoro-1,4-dioxopentan-3-yl]carbamoyl]piperidine-1-carboxylate
SMILESCCNC(=O)CC(NC(=O)[C@@H]1CCCCN1C(=O)OCc1ccc(Cl)c(Cl)c1)C(=O)CF
InChIInChI=1S/C21H26Cl2FN3O5/c1-2-25-19(29)10-16(18(28)11-24)26-20(30)17-5-3-4-8-27(17)21(31)32-12-13-6-7-14(22)15(23)9-13/h6-7,9,16-17H,2-5,8,10-12H2,1H3,(H,25,29)(H,26,30)/t16?,17-/m0/s1
InChIKeyLDSVDHVCYHBQPE-DJNXLDHESA-N
MW490.36 g/mol
LogP3.03
Rot. Bonds9

About (3,4-dichlorophenyl)methyl (2S)-2-[[1-(ethylamino)-5-fluoro-1,4-dioxopentan-3-yl]carbamoyl]piperidine-1-carboxylate

(3,4-dichlorophenyl)methyl (2S)-2-[[1-(ethylamino)-5-fluoro-1,4-dioxopentan-3-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 10163418) has the molecular formula C21H26Cl2FN3O5 and a molecular weight of 490.36 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl (2S)-2-[[1-(ethylamino)-5-fluoro-1,4-dioxopentan-3-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methyl (2S)-2-[[1-(ethylamino)-5-fluoro-1,4-dioxopentan-3-yl]carbamoyl]piperidine-1-carboxylate
PubChem CID10163418
Molecular FormulaC21H26Cl2FN3O5
Molecular Weight490.36 g/mol
Exact Mass489.12
IUPAC Name(3,4-dichlorophenyl)methyl (2S)-2-[[1-(ethylamino)-5-fluoro-1,4-dioxopentan-3-yl]carbamoyl]piperidine-1-carboxylate
SMILESCCNC(=O)CC(NC(=O)[C@@H]1CCCCN1C(=O)OCc1ccc(Cl)c(Cl)c1)C(=O)CF
InChIInChI=1S/C21H26Cl2FN3O5/c1-2-25-19(29)10-16(18(28)11-24)26-20(30)17-5-3-4-8-27(17)21(31)32-12-13-6-7-14(22)15(23)9-13/h6-7,9,16-17H,2-5,8,10-12H2,1H3,(H,25,29)(H,26,30)/t16?,17-/m0/s1
InChIKeyLDSVDHVCYHBQPE-DJNXLDHESA-N
XLogP3.03
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.36
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[1-[(3,4-dichlorophenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
CID 23577020
(3S)-3-[[(2S)-1-[(3,4-dichlorophenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
CID 90791601
(3S)-5-fluoro-4-oxo-3-[[(2S)-1-[(2-phenoxyphenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]pentanoic acid
CID 91038950
3-[[(2S)-1-[(3-chloro-7-fluorocyclohepta-1,4,6-trien-1-yl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
CID 142275015
benzyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4092929
benzyl (2S)-2-[[(3S)-1-(4-chlorobenzoyl)oxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 139809488
(2S)-3-[3-[bis(2-chloroethyl)amino]phenyl]-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 18345982
[4-(3,5-difluorophenyl)phenyl]methyl (2S)-2-[[(1S)-3-amino-1-cyano-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 90656785
(2S)-3-methylsulfanyl-2-[[(2R)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 25425693
(2S)-3-phenyl-2-[[(2S)-1-[(4-phenyldiazenylphenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 56842539
(3-chlorophenyl)methyl N-[1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
CID 126678586
3-[[(2S)-1-(2-chlorophenothiazine-10-carbonyl)piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
CID 59769188

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)methyl (2S)-2-[[1-(ethylamino)-5-fluoro-1,4-dioxopentan-3-yl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of (3,4-dichlorophenyl)methyl (2S)-2-[[1-(ethylamino)-5-fluoro-1,4-dioxopentan-3-yl]carbamoyl]piperidine-1-carboxylate (CID 10163418) is (3,4-dichlorophenyl)methyl (2S)-2-[[1-(ethylamino)-5-fluoro-1,4-dioxopentan-3-yl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for (3,4-dichlorophenyl)methyl (2S)-2-[[1-(ethylamino)-5-fluoro-1,4-dioxopentan-3-yl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for (3,4-dichlorophenyl)methyl (2S)-2-[[1-(ethylamino)-5-fluoro-1,4-dioxopentan-3-yl]carbamoyl]piperidine-1-carboxylate is CCNC(=O)CC(NC(=O)[C@@H]1CCCCN1C(=O)OCc1ccc(Cl)c(Cl)c1)C(=O)CF.
What is the InChIKey of (3,4-dichlorophenyl)methyl (2S)-2-[[1-(ethylamino)-5-fluoro-1,4-dioxopentan-3-yl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is LDSVDHVCYHBQPE-DJNXLDHESA-N. The full InChI is InChI=1S/C21H26Cl2FN3O5/c1-2-25-19(29)10-16(18(28)11-24)26-20(30)17-5-3-4-8-27(17)21(31)32-12-13-6-7-14(22)15(23)9-13/h6-7,9,16-17H,2-5,8,10-12H2,1H3,(H,25,29)(H,26,30)/t16?,17-/m0/s1.
What are the key properties of (3,4-dichlorophenyl)methyl (2S)-2-[[1-(ethylamino)-5-fluoro-1,4-dioxopentan-3-yl]carbamoyl]piperidine-1-carboxylate?
(3,4-dichlorophenyl)methyl (2S)-2-[[1-(ethylamino)-5-fluoro-1,4-dioxopentan-3-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 490.36 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)methyl (2S)-2-[[1-(ethylamino)-5-fluoro-1,4-dioxopentan-3-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 10163418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).