tert-butyl (2S)-2-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate

C16H21ClFNO2 — CID 58581059

IUPACtert-butyl (2S)-2-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H21ClFNO2/c1-16(2,3)21-15(20)19-8-4-5-12(19)9-11-6-7-14(18)13(17)10-11/h6-7,10,12H,4-5,8-9H2,1-3H3/t12-/m0/s1
InChIKeyRFYAXWJAYZNZIP-LBPRGKRZSA-N
MW313.80 g/mol
LogP4.42
Rot. Bonds2

About tert-butyl (2S)-2-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 58581059) has the molecular formula C16H21ClFNO2 and a molecular weight of 313.80 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate
PubChem CID58581059
Molecular FormulaC16H21ClFNO2
Molecular Weight313.80 g/mol
Exact Mass313.12
IUPAC Nametert-butyl (2S)-2-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H21ClFNO2/c1-16(2,3)21-15(20)19-8-4-5-12(19)9-11-6-7-14(18)13(17)10-11/h6-7,10,12H,4-5,8-9H2,1-3H3/t12-/m0/s1
InChIKeyRFYAXWJAYZNZIP-LBPRGKRZSA-N
XLogP4.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.80
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate (CID 58581059) is tert-butyl (2S)-2-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1Cc1ccc(F)c(Cl)c1.
What is the InChIKey of tert-butyl (2S)-2-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is RFYAXWJAYZNZIP-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21ClFNO2/c1-16(2,3)21-15(20)19-8-4-5-12(19)9-11-6-7-14(18)13(17)10-11/h6-7,10,12H,4-5,8-9H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 313.80 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58581059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).