tert-butyl 3-[(S)-amino-(3-chloro-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate

C16H22ClFN2O2 — CID 71246606

IUPACtert-butyl 3-[(S)-amino-(3-chloro-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC([C@H](N)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C16H22ClFN2O2/c1-16(2,3)22-15(21)20-7-6-11(9-20)14(19)10-4-5-13(18)12(17)8-10/h4-5,8,11,14H,6-7,9,19H2,1-3H3/t11?,14-/m1/s1
InChIKeySHHRIWCPDLDOGD-SBXXRYSUSA-N
MW328.82 g/mol
LogP3.74
Rot. Bonds2

About tert-butyl 3-[(S)-amino-(3-chloro-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(S)-amino-(3-chloro-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 71246606) has the molecular formula C16H22ClFN2O2 and a molecular weight of 328.82 g/mol. Its IUPAC name is tert-butyl 3-[(S)-amino-(3-chloro-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(S)-amino-(3-chloro-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate
PubChem CID71246606
Molecular FormulaC16H22ClFN2O2
Molecular Weight328.82 g/mol
Exact Mass328.14
IUPAC Nametert-butyl 3-[(S)-amino-(3-chloro-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC([C@H](N)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C16H22ClFN2O2/c1-16(2,3)22-15(21)20-7-6-11(9-20)14(19)10-4-5-13(18)12(17)8-10/h4-5,8,11,14H,6-7,9,19H2,1-3H3/t11?,14-/m1/s1
InChIKeySHHRIWCPDLDOGD-SBXXRYSUSA-N
XLogP3.74
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(S)-amino-(3-chloro-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(S)-amino-(3-chloro-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate (CID 71246606) is tert-butyl 3-[(S)-amino-(3-chloro-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(S)-amino-(3-chloro-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(S)-amino-(3-chloro-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC([C@H](N)c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of tert-butyl 3-[(S)-amino-(3-chloro-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is SHHRIWCPDLDOGD-SBXXRYSUSA-N. The full InChI is InChI=1S/C16H22ClFN2O2/c1-16(2,3)22-15(21)20-7-6-11(9-20)14(19)10-4-5-13(18)12(17)8-10/h4-5,8,11,14H,6-7,9,19H2,1-3H3/t11?,14-/m1/s1.
What are the key properties of tert-butyl 3-[(S)-amino-(3-chloro-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(S)-amino-(3-chloro-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 328.82 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(S)-amino-(3-chloro-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71246606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).