tert-butyl (2S)-2-[(2,4-dichlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate

C17H22Cl2N2O3 — CID 2477979

IUPACtert-butyl (2S)-2-[(2,4-dichlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H22Cl2N2O3/c1-17(2,3)24-16(23)21-8-4-5-14(21)15(22)20-10-11-6-7-12(18)9-13(11)19/h6-7,9,14H,4-5,8,10H2,1-3H3,(H,20,22)/t14-/m0/s1
InChIKeyVICAOTUERYNCTC-AWEZNQCLSA-N
MW373.28 g/mol
LogP4.01
Rot. Bonds3

About tert-butyl (2S)-2-[(2,4-dichlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(2,4-dichlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 2477979) has the molecular formula C17H22Cl2N2O3 and a molecular weight of 373.28 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2,4-dichlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2,4-dichlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID2477979
Molecular FormulaC17H22Cl2N2O3
Molecular Weight373.28 g/mol
Exact Mass372.10
IUPAC Nametert-butyl (2S)-2-[(2,4-dichlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H22Cl2N2O3/c1-17(2,3)24-16(23)21-8-4-5-14(21)15(22)20-10-11-6-7-12(18)9-13(11)19/h6-7,9,14H,4-5,8,10H2,1-3H3,(H,20,22)/t14-/m0/s1
InChIKeyVICAOTUERYNCTC-AWEZNQCLSA-N
XLogP4.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2,4-dichlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2,4-dichlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate (CID 2477979) is tert-butyl (2S)-2-[(2,4-dichlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2,4-dichlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2,4-dichlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of tert-butyl (2S)-2-[(2,4-dichlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is VICAOTUERYNCTC-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22Cl2N2O3/c1-17(2,3)24-16(23)21-8-4-5-14(21)15(22)20-10-11-6-7-12(18)9-13(11)19/h6-7,9,14H,4-5,8,10H2,1-3H3,(H,20,22)/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2,4-dichlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(2,4-dichlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 373.28 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2,4-dichlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 2477979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).