tert-butyl N-[(2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoylamino]propyl]carbamate

C19H26F3N3O3 — CID 155950210

IUPACtert-butyl N-[(2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoylamino]propyl]carbamate
SMILESC[C@@H](CNC(=O)OC(C)(C)C)NC(=O)NC1(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H26F3N3O3/c1-12(11-23-16(27)28-17(2,3)4)24-15(26)25-18(8-9-18)13-6-5-7-14(10-13)19(20,21)22/h5-7,10,12H,8-9,11H2,1-4H3,(H,23,27)(H2,24,25,26)/t12-/m0/s1
InChIKeyADTAYOIEOAFVBS-LBPRGKRZSA-N
MW401.43 g/mol
LogP3.91
Rot. Bonds5

About tert-butyl N-[(2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoylamino]propyl]carbamate

tert-butyl N-[(2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoylamino]propyl]carbamate (PubChem CID 155950210) has the molecular formula C19H26F3N3O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoylamino]propyl]carbamate
PubChem CID155950210
Molecular FormulaC19H26F3N3O3
Molecular Weight401.43 g/mol
Exact Mass401.19
IUPAC Nametert-butyl N-[(2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoylamino]propyl]carbamate
SMILESC[C@@H](CNC(=O)OC(C)(C)C)NC(=O)NC1(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H26F3N3O3/c1-12(11-23-16(27)28-17(2,3)4)24-15(26)25-18(8-9-18)13-6-5-7-14(10-13)19(20,21)22/h5-7,10,12H,8-9,11H2,1-4H3,(H,23,27)(H2,24,25,26)/t12-/m0/s1
InChIKeyADTAYOIEOAFVBS-LBPRGKRZSA-N
XLogP3.91
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoylamino]propyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[3-(trifluoromethyl)anilino]propyl]carbamate
CID 103387055
tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate
CID 86644019
methyl N-[3-oxo-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]amino]propyl]carbamate
CID 71998913
4-[[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoylamino]methyl]benzoic acid
CID 122019974
2-methyl-3-(methylamino)-N-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]propanamide;hydrochloride
CID 119806417
tert-butyl N-[3-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate
CID 139573668
tert-butyl N-[2-[2-fluoro-5-(trifluoromethyl)anilino]propyl]carbamate
CID 103389891
4-amino-N-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]pentanamide
CID 120563496
3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoic acid
CID 172639068
tert-butyl N-[(2S)-4-[[1-(3-bromophenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate
CID 142873960
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 24903486
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 22309176

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoylamino]propyl]carbamate (CID 155950210) is tert-butyl N-[(2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoylamino]propyl]carbamate is C[C@@H](CNC(=O)OC(C)(C)C)NC(=O)NC1(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl N-[(2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoylamino]propyl]carbamate?
The InChIKey is ADTAYOIEOAFVBS-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H26F3N3O3/c1-12(11-23-16(27)28-17(2,3)4)24-15(26)25-18(8-9-18)13-6-5-7-14(10-13)19(20,21)22/h5-7,10,12H,8-9,11H2,1-4H3,(H,23,27)(H2,24,25,26)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoylamino]propyl]carbamate?
tert-butyl N-[(2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoylamino]propyl]carbamate has a molecular weight of 401.43 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoylamino]propyl]carbamate is sourced from PubChem (CID 155950210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).