tert-butyl 2-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

C20H27ClN4O4 — CID 55661927

IUPACtert-butyl 2-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)Nc1ccc(N2CCNC(=O)C2)c(Cl)c1
InChIInChI=1S/C20H27ClN4O4/c1-20(2,3)29-19(28)25-9-4-5-16(25)18(27)23-13-6-7-15(14(21)11-13)24-10-8-22-17(26)12-24/h6-7,11,16H,4-5,8-10,12H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyDZYFDHYFKKGZMG-UHFFFAOYSA-N
MW422.91 g/mol
LogP2.61
Rot. Bonds3

About tert-butyl 2-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 55661927) has the molecular formula C20H27ClN4O4 and a molecular weight of 422.91 g/mol. Its IUPAC name is tert-butyl 2-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID55661927
Molecular FormulaC20H27ClN4O4
Molecular Weight422.91 g/mol
Exact Mass422.17
IUPAC Nametert-butyl 2-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)Nc1ccc(N2CCNC(=O)C2)c(Cl)c1
InChIInChI=1S/C20H27ClN4O4/c1-20(2,3)29-19(28)25-9-4-5-16(25)18(27)23-13-6-7-15(14(21)11-13)24-10-8-22-17(26)12-24/h6-7,11,16H,4-5,8-10,12H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyDZYFDHYFKKGZMG-UHFFFAOYSA-N
XLogP2.61
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 55763673
tert-butyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11934895
tert-butyl (2R)-2-[(3-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 9138621
tert-butyl (2S)-2-[[3-methyl-4-[2-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 118691654
tert-butyl (2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 11937062
tert-butyl 2-[(3-acetamidophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 51149886
tert-butyl 2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 68805308
tert-butyl (2S)-2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11922845
tert-butyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2884114
tert-butyl 2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876068
tert-butyl (2R)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797689
tert-butyl (2R)-2-[(3,5-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 36765757

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 55661927) is tert-butyl 2-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)Nc1ccc(N2CCNC(=O)C2)c(Cl)c1.
What is the InChIKey of tert-butyl 2-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is DZYFDHYFKKGZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O4/c1-20(2,3)29-19(28)25-9-4-5-16(25)18(27)23-13-6-7-15(14(21)11-13)24-10-8-22-17(26)12-24/h6-7,11,16H,4-5,8-10,12H2,1-3H3,(H,22,26)(H,23,27).
What are the key properties of tert-butyl 2-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 422.91 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 55661927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).