tert-butyl N-[2-[[[2-oxo-2-(pyrrolidin-3-ylamino)ethyl]amino]methyl]-4-(trifluoromethyl)phenyl]carbamate

C19H27F3N4O3 — CID 69214843

IUPACtert-butyl N-[2-[[[2-oxo-2-(pyrrolidin-3-ylamino)ethyl]amino]methyl]-4-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1CNCC(=O)NC1CCNC1
InChIInChI=1S/C19H27F3N4O3/c1-18(2,3)29-17(28)26-15-5-4-13(19(20,21)22)8-12(15)9-24-11-16(27)25-14-6-7-23-10-14/h4-5,8,14,23-24H,6-7,9-11H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyUUXJYIKUGCSCDQ-UHFFFAOYSA-N
MW416.44 g/mol
LogP2.62
Rot. Bonds6

About tert-butyl N-[2-[[[2-oxo-2-(pyrrolidin-3-ylamino)ethyl]amino]methyl]-4-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[2-[[[2-oxo-2-(pyrrolidin-3-ylamino)ethyl]amino]methyl]-4-(trifluoromethyl)phenyl]carbamate (PubChem CID 69214843) has the molecular formula C19H27F3N4O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is tert-butyl N-[2-[[[2-oxo-2-(pyrrolidin-3-ylamino)ethyl]amino]methyl]-4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[[2-oxo-2-(pyrrolidin-3-ylamino)ethyl]amino]methyl]-4-(trifluoromethyl)phenyl]carbamate
PubChem CID69214843
Molecular FormulaC19H27F3N4O3
Molecular Weight416.44 g/mol
Exact Mass416.20
IUPAC Nametert-butyl N-[2-[[[2-oxo-2-(pyrrolidin-3-ylamino)ethyl]amino]methyl]-4-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1CNCC(=O)NC1CCNC1
InChIInChI=1S/C19H27F3N4O3/c1-18(2,3)29-17(28)26-15-5-4-13(19(20,21)22)8-12(15)9-24-11-16(27)25-14-6-7-23-10-14/h4-5,8,14,23-24H,6-7,9-11H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyUUXJYIKUGCSCDQ-UHFFFAOYSA-N
XLogP2.62
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2-[[[2-oxo-2-(pyrrolidin-3-ylamino)ethyl]amino]methyl]-4-(trifluoromethyl)phenyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[[2-oxo-2-(piperidin-4-ylmethylamino)ethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
CID 18426225
N-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 79688212
N-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 119452098
(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid
CID 70159348
tert-butyl 4-[2-(ethoxycarbonylamino)-5-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 70644364
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(3R)-pyrrolidin-3-yl]urea
CID 74233216
tert-butyl N-[2-[[2-[[(3R)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
CID 54205273
methyl N-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]carbamate
CID 112556113
tert-butyl N-[2-iodo-5-(trifluoromethyl)phenyl]carbamate
CID 121016303
tert-butyl N-(2-hydroxy-5-pyrrolidin-3-ylphenyl)carbamate
CID 117446472
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(3S)-pyrrolidin-3-yl]urea;hydrochloride
CID 165430475
tert-butyl N-[2-(oxane-4-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate
CID 87046246

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[[2-oxo-2-(pyrrolidin-3-ylamino)ethyl]amino]methyl]-4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[[2-oxo-2-(pyrrolidin-3-ylamino)ethyl]amino]methyl]-4-(trifluoromethyl)phenyl]carbamate (CID 69214843) is tert-butyl N-[2-[[[2-oxo-2-(pyrrolidin-3-ylamino)ethyl]amino]methyl]-4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[[2-oxo-2-(pyrrolidin-3-ylamino)ethyl]amino]methyl]-4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[[2-oxo-2-(pyrrolidin-3-ylamino)ethyl]amino]methyl]-4-(trifluoromethyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1CNCC(=O)NC1CCNC1.
What is the InChIKey of tert-butyl N-[2-[[[2-oxo-2-(pyrrolidin-3-ylamino)ethyl]amino]methyl]-4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is UUXJYIKUGCSCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4O3/c1-18(2,3)29-17(28)26-15-5-4-13(19(20,21)22)8-12(15)9-24-11-16(27)25-14-6-7-23-10-14/h4-5,8,14,23-24H,6-7,9-11H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of tert-butyl N-[2-[[[2-oxo-2-(pyrrolidin-3-ylamino)ethyl]amino]methyl]-4-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[2-[[[2-oxo-2-(pyrrolidin-3-ylamino)ethyl]amino]methyl]-4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 416.44 g/mol, XLogP of 2.62, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[[2-oxo-2-(pyrrolidin-3-ylamino)ethyl]amino]methyl]-4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 69214843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).