tert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate

C16H23ClN2O2 — CID 106636403

IUPACtert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNc1ccc(Cl)cc1
InChIInChI=1S/C16H23ClN2O2/c1-16(2,3)21-15(20)19-10-4-5-14(19)11-18-13-8-6-12(17)7-9-13/h6-9,14,18H,4-5,10-11H2,1-3H3
InChIKeyKYEPDLRLYAUVJV-UHFFFAOYSA-N
MW310.82 g/mol
LogP4.15
Rot. Bonds3

About tert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate (PubChem CID 106636403) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is tert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate
PubChem CID106636403
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Nametert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNc1ccc(Cl)cc1
InChIInChI=1S/C16H23ClN2O2/c1-16(2,3)21-15(20)19-10-4-5-14(19)11-18-13-8-6-12(17)7-9-13/h6-9,14,18H,4-5,10-11H2,1-3H3
InChIKeyKYEPDLRLYAUVJV-UHFFFAOYSA-N
XLogP4.15
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[(4-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 103846096
tert-butyl 2-[(4-chloro-3-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106637428
tert-butyl 2-[[4-(dimethylamino)anilino]methyl]pyrrolidine-1-carboxylate
CID 106637002
tert-butyl 2-[(3-chloro-4-hydroxyanilino)methyl]pyrrolidine-1-carboxylate
CID 107678338
tert-butyl 2-[(3,4-dichloroanilino)methyl]piperidine-1-carboxylate
CID 106632864
tert-butyl (2S)-2-[[4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
CID 94001655
tert-butyl 2-[[4-(hydroxymethyl)anilino]methyl]piperidine-1-carboxylate
CID 106634321
tert-butyl 2-[(3,4,5-trifluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106638370
tert-butyl 2-[(3-hydroxy-4-methylanilino)methyl]pyrrolidine-1-carboxylate
CID 107700259
tert-butyl (2S)-2-[(pyridin-3-ylamino)methyl]pyrrolidine-1-carboxylate
CID 10564494
tert-butyl 2-[(4-azidoanilino)methyl]piperidine-1-carboxylate
CID 169325722
tert-butyl (2R)-2-[[(4-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 97173543

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate (CID 106636403) is tert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CNc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is KYEPDLRLYAUVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-16(2,3)21-15(20)19-10-4-5-14(19)11-18-13-8-6-12(17)7-9-13/h6-9,14,18H,4-5,10-11H2,1-3H3.
What are the key properties of tert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 310.82 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 106636403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).