tert-butyl 2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethylcarbamoyl]pyrrolidine-1-carboxylate

C17H24Cl2N4O3 — CID 60554807

IUPACtert-butyl 2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)NCCNc1ncc(Cl)cc1Cl
InChIInChI=1S/C17H24Cl2N4O3/c1-17(2,3)26-16(25)23-8-4-5-13(23)15(24)21-7-6-20-14-12(19)9-11(18)10-22-14/h9-10,13H,4-8H2,1-3H3,(H,20,22)(H,21,24)
InChIKeyAVZHCDCQAMLFGD-UHFFFAOYSA-N
MW403.31 g/mol
LogP3.32
Rot. Bonds5

About tert-butyl 2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 60554807) has the molecular formula C17H24Cl2N4O3 and a molecular weight of 403.31 g/mol. Its IUPAC name is tert-butyl 2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID60554807
Molecular FormulaC17H24Cl2N4O3
Molecular Weight403.31 g/mol
Exact Mass402.12
IUPAC Nametert-butyl 2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)NCCNc1ncc(Cl)cc1Cl
InChIInChI=1S/C17H24Cl2N4O3/c1-17(2,3)26-16(25)23-8-4-5-13(23)15(24)21-7-6-20-14-12(19)9-11(18)10-22-14/h9-10,13H,4-8H2,1-3H3,(H,20,22)(H,21,24)
InChIKeyAVZHCDCQAMLFGD-UHFFFAOYSA-N
XLogP3.32
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-ethylazetidine-2-carboxamide
CID 136560466
tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]carbamate
CID 115697235
tert-butyl (2S)-2-[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 36769436
tert-butyl (2S)-2-[2-(methylamino)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 102225547
tert-butyl (2S)-2-(4-aminobutylcarbamoyl)pyrrolidine-1-carboxylate
CID 102225545
tert-butyl (2R)-2-(3-methylbutylcarbamoyl)pyrrolidine-1-carboxylate
CID 70050480
tert-butyl 2-(3-methylbutylcarbamoyl)pyrrolidine-1-carboxylate
CID 57153522
tert-butyl (2S)-2-[(2,6-dichlorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 97173160
N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-4-methylazepane-1-carboxamide
CID 71883141
tert-butyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 110625462
tert-butyl (2R)-2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 52855119
2-cyclohexyloxy-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]acetamide
CID 87018159

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethylcarbamoyl]pyrrolidine-1-carboxylate (CID 60554807) is tert-butyl 2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethylcarbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)NCCNc1ncc(Cl)cc1Cl.
What is the InChIKey of tert-butyl 2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is AVZHCDCQAMLFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Cl2N4O3/c1-17(2,3)26-16(25)23-8-4-5-13(23)15(24)21-7-6-20-14-12(19)9-11(18)10-22-14/h9-10,13H,4-8H2,1-3H3,(H,20,22)(H,21,24).
What are the key properties of tert-butyl 2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 403.31 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 60554807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).