tert-butyl N-[[(3S)-1-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]methyl]carbamate

C21H31F3N2O3 — CID 171625206

IUPACtert-butyl N-[[(3S)-1-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCCOc1ccc(C(F)(F)F)cc1CCN1CC[C@@H](CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H31F3N2O3/c1-5-28-18-7-6-17(21(22,23)24)12-16(18)9-11-26-10-8-15(14-26)13-25-19(27)29-20(2,3)4/h6-7,12,15H,5,8-11,13-14H2,1-4H3,(H,25,27)/t15-/m0/s1
InChIKeyXLHDVPOHKLXBEE-HNNXBMFYSA-N
MW416.48 g/mol
LogP4.49
Rot. Bonds7

About tert-butyl N-[[(3S)-1-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[(3S)-1-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 171625206) has the molecular formula C21H31F3N2O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is tert-butyl N-[[(3S)-1-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3S)-1-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]methyl]carbamate
PubChem CID171625206
Molecular FormulaC21H31F3N2O3
Molecular Weight416.48 g/mol
Exact Mass416.23
IUPAC Nametert-butyl N-[[(3S)-1-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCCOc1ccc(C(F)(F)F)cc1CCN1CC[C@@H](CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H31F3N2O3/c1-5-28-18-7-6-17(21(22,23)24)12-16(18)9-11-26-10-8-15(14-26)13-25-19(27)29-20(2,3)4/h6-7,12,15H,5,8-11,13-14H2,1-4H3,(H,25,27)/t15-/m0/s1
InChIKeyXLHDVPOHKLXBEE-HNNXBMFYSA-N
XLogP4.49
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[(3R)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 171625154
tert-butyl N-[(1-propylpyrrolidin-3-yl)methyl]carbamate
CID 83981043
tert-butyl N-[[1-(2-hydroxyethyl)pyrrolidin-3-yl]methyl]carbamate
CID 66565988
tert-butyl N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]carbamate
CID 70878490
tert-butyl N-[[1-[2-(propylamino)ethyl]pyrrolidin-3-yl]methyl]carbamate
CID 83963319
tert-butyl formate;1-[1-[2-(5-chloro-2-ethoxyphenyl)ethyl]pyrrolidin-3-yl]-N-methylmethanamine;ethane
CID 177027714
tert-butyl N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]carbamate
CID 171479743
tert-butyl N-[[1-[5-[(ethoxycarbonylamino)methyl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 165408475
tert-butyl N-[[(3R)-1-[5-(ethylcarbamoylamino)pentyl]pyrrolidin-3-yl]methyl]carbamate
CID 54146573
tert-butyl N-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methyl]carbamate
CID 166065031
tert-butyl N-[[1-[2-(propan-2-ylamino)ethyl]pyrrolidin-3-yl]methyl]carbamate
CID 83963126
tert-butyl N-[[(3S)-1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-3-yl]methyl]carbamate
CID 54209894

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S)-1-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3S)-1-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]methyl]carbamate (CID 171625206) is tert-butyl N-[[(3S)-1-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3S)-1-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3S)-1-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]methyl]carbamate is CCOc1ccc(C(F)(F)F)cc1CCN1CC[C@@H](CNC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[[(3S)-1-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is XLHDVPOHKLXBEE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H31F3N2O3/c1-5-28-18-7-6-17(21(22,23)24)12-16(18)9-11-26-10-8-15(14-26)13-25-19(27)29-20(2,3)4/h6-7,12,15H,5,8-11,13-14H2,1-4H3,(H,25,27)/t15-/m0/s1.
What are the key properties of tert-butyl N-[[(3S)-1-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3S)-1-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 416.48 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3S)-1-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 171625206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).