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

C16H22ClFN2O2 — CID 129387404

IUPACtert-butyl (3S,4S)-3-amino-4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2ccc(Cl)c(F)c2)[C@H](N)C1
InChIInChI=1S/C16H22ClFN2O2/c1-16(2,3)22-15(21)20-7-6-11(14(19)9-20)10-4-5-12(17)13(18)8-10/h4-5,8,11,14H,6-7,9,19H2,1-3H3/t11-,14+/m0/s1
InChIKeyNWXYWGGSHWSNJO-SMDDNHRTSA-N
MW328.82 g/mol
LogP3.53
Rot. Bonds1

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

tert-butyl (3S,4S)-3-amino-4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate (PubChem CID 129387404) has the molecular formula C16H22ClFN2O2 and a molecular weight of 328.82 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-amino-4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-amino-4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
PubChem CID129387404
Molecular FormulaC16H22ClFN2O2
Molecular Weight328.82 g/mol
Exact Mass328.14
IUPAC Nametert-butyl (3S,4S)-3-amino-4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2ccc(Cl)c(F)c2)[C@H](N)C1
InChIInChI=1S/C16H22ClFN2O2/c1-16(2,3)22-15(21)20-7-6-11(14(19)9-20)10-4-5-12(17)13(18)8-10/h4-5,8,11,14H,6-7,9,19H2,1-3H3/t11-,14+/m0/s1
InChIKeyNWXYWGGSHWSNJO-SMDDNHRTSA-N
XLogP3.53
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S,4R)-3-amino-4-(3-fluoro-4-methoxyphenyl)piperidine-1-carboxylate
CID 95566620
tert-butyl (3S,4R)-3-amino-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 39872120
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
tert-butyl 3-amino-4-(3-chloro-4-fluorophenyl)pyrrolidine-1-carboxylate
CID 66715325
tert-butyl (3R,4S)-3-amino-4-(3-chloro-4-fluorophenyl)pyrrolidine-1-carboxylate
CID 170903499
tert-butyl (3R,4R)-3-amino-4-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
CID 95566662
tert-butyl (3R,4S)-3-amino-4-(3-methylphenyl)piperidine-1-carboxylate
CID 39872174
tert-butyl (3S,4R)-3-amino-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 39872159
tert-butyl 4-(3,4-difluorophenyl)-3-hydroxypiperidine-1-carboxylate
CID 54596037
tert-butyl (3S,4R)-3-amino-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 39872224
tert-butyl (3R,4S)-3-amino-4-(3,5-dimethylphenyl)piperidine-1-carboxylate
CID 95566717
tert-butyl (3S,4S)-3-amino-4-(3,5-dimethylphenyl)piperidine-1-carboxylate
CID 95566719

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-amino-4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-amino-4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate (CID 129387404) is tert-butyl (3S,4S)-3-amino-4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-amino-4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-amino-4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(Cl)c(F)c2)[C@H](N)C1.
What is the InChIKey of tert-butyl (3S,4S)-3-amino-4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate?
The InChIKey is NWXYWGGSHWSNJO-SMDDNHRTSA-N. The full InChI is InChI=1S/C16H22ClFN2O2/c1-16(2,3)22-15(21)20-7-6-11(14(19)9-20)10-4-5-12(17)13(18)8-10/h4-5,8,11,14H,6-7,9,19H2,1-3H3/t11-,14+/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-amino-4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate?
tert-butyl (3S,4S)-3-amino-4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate has a molecular weight of 328.82 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-amino-4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 129387404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).