tert-butyl 4-[[(3R)-3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate

C16H28F3N3O2 — CID 90856964

IUPACtert-butyl 4-[[(3R)-3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC[C@@]2(C(F)(F)F)CCNC2)CC1
InChIInChI=1S/C16H28F3N3O2/c1-14(2,3)24-13(23)22-8-4-12(5-9-22)21-11-15(16(17,18)19)6-7-20-10-15/h12,20-21H,4-11H2,1-3H3/t15-/m1/s1
InChIKeyGSWCZXYZUOSBKE-OAHLLOKOSA-N
MW351.41 g/mol
LogP2.52
Rot. Bonds3

About tert-butyl 4-[[(3R)-3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate

tert-butyl 4-[[(3R)-3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate (PubChem CID 90856964) has the molecular formula C16H28F3N3O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is tert-butyl 4-[[(3R)-3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(3R)-3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate
PubChem CID90856964
Molecular FormulaC16H28F3N3O2
Molecular Weight351.41 g/mol
Exact Mass351.21
IUPAC Nametert-butyl 4-[[(3R)-3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC[C@@]2(C(F)(F)F)CCNC2)CC1
InChIInChI=1S/C16H28F3N3O2/c1-14(2,3)24-13(23)22-8-4-12(5-9-22)21-11-15(16(17,18)19)6-7-20-10-15/h12,20-21H,4-11H2,1-3H3/t15-/m1/s1
InChIKeyGSWCZXYZUOSBKE-OAHLLOKOSA-N
XLogP2.52
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate;hydrochloride
CID 56965527
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CID 115051625
tert-butyl 4-(prop-2-ynylamino)piperidine-1-carboxylate
CID 43652133
tert-butyl 4-[(2,2-dimethylcyclopropyl)methylamino]piperidine-1-carboxylate
CID 103729701
tert-butyl 10-fluoro-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 71305847
tert-butyl 4-(2-acetamidoethylamino)piperidine-1-carboxylate
CID 43652168
tert-butyl 4-[(pyrrolidin-3-ylamino)methyl]piperidine-1-carboxylate
CID 107241625
tert-butyl 4-[(3-iodo-3-oxopropyl)amino]piperidine-1-carboxylate
CID 89193788
tert-butyl 3-[(2-fluoro-2-methylpropyl)amino]pyrrolidine-1-carboxylate
CID 84710216
tert-butyl 4-[[(4-aminocyclohexyl)amino]methyl]-4-methoxypiperidine-1-carboxylate
CID 114284292
tert-butyl 4-(piperidin-3-ylamino)piperidine-1-carboxylate
CID 107241648
tert-butyl 4-(2-methoxypropylamino)piperidine-1-carboxylate
CID 102696916

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(3R)-3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(3R)-3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate (CID 90856964) is tert-butyl 4-[[(3R)-3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(3R)-3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(3R)-3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC[C@@]2(C(F)(F)F)CCNC2)CC1.
What is the InChIKey of tert-butyl 4-[[(3R)-3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate?
The InChIKey is GSWCZXYZUOSBKE-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H28F3N3O2/c1-14(2,3)24-13(23)22-8-4-12(5-9-22)21-11-15(16(17,18)19)6-7-20-10-15/h12,20-21H,4-11H2,1-3H3/t15-/m1/s1.
What are the key properties of tert-butyl 4-[[(3R)-3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate?
tert-butyl 4-[[(3R)-3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate has a molecular weight of 351.41 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(3R)-3-(trifluoromethyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 90856964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).