tert-butyl (3R,4S)-3-amino-4-(3-chloro-4-fluorophenyl)pyrrolidine-1-carboxylate

C15H20ClFN2O2 — CID 170903499

IUPACtert-butyl (3R,4S)-3-amino-4-(3-chloro-4-fluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](c2ccc(F)c(Cl)c2)[C@@H](N)C1
InChIInChI=1S/C15H20ClFN2O2/c1-15(2,3)21-14(20)19-7-10(13(18)8-19)9-4-5-12(17)11(16)6-9/h4-6,10,13H,7-8,18H2,1-3H3/t10-,13+/m1/s1
InChIKeyZYHTVDDNRFOHFY-MFKMUULPSA-N
MW314.79 g/mol
LogP3.14
Rot. Bonds1

About tert-butyl (3R,4S)-3-amino-4-(3-chloro-4-fluorophenyl)pyrrolidine-1-carboxylate

tert-butyl (3R,4S)-3-amino-4-(3-chloro-4-fluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 170903499) has the molecular formula C15H20ClFN2O2 and a molecular weight of 314.79 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-amino-4-(3-chloro-4-fluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-amino-4-(3-chloro-4-fluorophenyl)pyrrolidine-1-carboxylate
PubChem CID170903499
Molecular FormulaC15H20ClFN2O2
Molecular Weight314.79 g/mol
Exact Mass314.12
IUPAC Nametert-butyl (3R,4S)-3-amino-4-(3-chloro-4-fluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](c2ccc(F)c(Cl)c2)[C@@H](N)C1
InChIInChI=1S/C15H20ClFN2O2/c1-15(2,3)21-14(20)19-7-10(13(18)8-19)9-4-5-12(17)11(16)6-9/h4-6,10,13H,7-8,18H2,1-3H3/t10-,13+/m1/s1
InChIKeyZYHTVDDNRFOHFY-MFKMUULPSA-N
XLogP3.14
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-amino-4-(3-chloro-4-fluorophenyl)pyrrolidine-1-carboxylate
CID 66715325
tert-butyl (3R,4S)-3-amino-4-(3-fluoro-4-methoxyphenyl)pyrrolidine-1-carboxylate
CID 170905133
tert-butyl (3S,4S)-3-amino-4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 129387404
tert-butyl (3S,4R)-3-amino-4-(3-chloro-2-fluorophenyl)pyrrolidine-1-carboxylate
CID 170904436
tert-butyl (3R,4R)-3-amino-4-[3-(difluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 86337986
tert-butyl (3S)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate
CID 67135442
tert-butyl (3R,4R)-3-(aminomethyl)-4-(2,5-dichlorophenyl)pyrrolidine-1-carboxylate
CID 57364943
tert-butyl (3R,4S)-4-amino-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 58356142
tert-butyl 3-amino-4-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 66714907
(3R,4R)-4-(3,4-dichlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441169
tert-butyl (3S,4R)-3-amino-4-(3-fluoro-4-methoxyphenyl)piperidine-1-carboxylate
CID 95566620
tert-butyl (3S)-3-amino-4-(4-fluoro-2-methylphenyl)pyrrolidine-1-carboxylate
CID 155346444

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-amino-4-(3-chloro-4-fluorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-amino-4-(3-chloro-4-fluorophenyl)pyrrolidine-1-carboxylate (CID 170903499) is tert-butyl (3R,4S)-3-amino-4-(3-chloro-4-fluorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-amino-4-(3-chloro-4-fluorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-amino-4-(3-chloro-4-fluorophenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](c2ccc(F)c(Cl)c2)[C@@H](N)C1.
What is the InChIKey of tert-butyl (3R,4S)-3-amino-4-(3-chloro-4-fluorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is ZYHTVDDNRFOHFY-MFKMUULPSA-N. The full InChI is InChI=1S/C15H20ClFN2O2/c1-15(2,3)21-14(20)19-7-10(13(18)8-19)9-4-5-12(17)11(16)6-9/h4-6,10,13H,7-8,18H2,1-3H3/t10-,13+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-amino-4-(3-chloro-4-fluorophenyl)pyrrolidine-1-carboxylate?
tert-butyl (3R,4S)-3-amino-4-(3-chloro-4-fluorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 314.79 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-amino-4-(3-chloro-4-fluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 170903499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).