tert-butyl N-[(3R)-3-[[[3-(trifluoromethoxy)cyclobutanecarbonyl]amino]carbamoyl]-1-bicyclo[2.1.1]hexanyl]carbamate

C18H26F3N3O5 — CID 174264884

IUPACtert-butyl N-[(3R)-3-[[[3-(trifluoromethoxy)cyclobutanecarbonyl]amino]carbamoyl]-1-bicyclo[2.1.1]hexanyl]carbamate
SMILESCC(C)(C)OC(=O)NC12CC(C1)[C@H](C(=O)NNC(=O)C1CC(OC(F)(F)F)C1)C2
InChIInChI=1S/C18H26F3N3O5/c1-16(2,3)29-15(27)22-17-6-10(7-17)12(8-17)14(26)24-23-13(25)9-4-11(5-9)28-18(19,20)21/h9-12H,4-8H2,1-3H3,(H,22,27)(H,23,25)(H,24,26)/t9?,10?,11?,12-,17?/m1/s1
InChIKeyUJCTWVQSTXXWGR-XAPGEDESSA-N
MW421.42 g/mol
LogP2.14
Rot. Bonds4

About tert-butyl N-[(3R)-3-[[[3-(trifluoromethoxy)cyclobutanecarbonyl]amino]carbamoyl]-1-bicyclo[2.1.1]hexanyl]carbamate

tert-butyl N-[(3R)-3-[[[3-(trifluoromethoxy)cyclobutanecarbonyl]amino]carbamoyl]-1-bicyclo[2.1.1]hexanyl]carbamate (PubChem CID 174264884) has the molecular formula C18H26F3N3O5 and a molecular weight of 421.42 g/mol. Its IUPAC name is tert-butyl N-[(3R)-3-[[[3-(trifluoromethoxy)cyclobutanecarbonyl]amino]carbamoyl]-1-bicyclo[2.1.1]hexanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-3-[[[3-(trifluoromethoxy)cyclobutanecarbonyl]amino]carbamoyl]-1-bicyclo[2.1.1]hexanyl]carbamate
PubChem CID174264884
Molecular FormulaC18H26F3N3O5
Molecular Weight421.42 g/mol
Exact Mass421.18
IUPAC Nametert-butyl N-[(3R)-3-[[[3-(trifluoromethoxy)cyclobutanecarbonyl]amino]carbamoyl]-1-bicyclo[2.1.1]hexanyl]carbamate
SMILESCC(C)(C)OC(=O)NC12CC(C1)[C@H](C(=O)NNC(=O)C1CC(OC(F)(F)F)C1)C2
InChIInChI=1S/C18H26F3N3O5/c1-16(2,3)29-15(27)22-17-6-10(7-17)12(8-17)14(26)24-23-13(25)9-4-11(5-9)28-18(19,20)21/h9-12H,4-8H2,1-3H3,(H,22,27)(H,23,25)(H,24,26)/t9?,10?,11?,12-,17?/m1/s1
InChIKeyUJCTWVQSTXXWGR-XAPGEDESSA-N
XLogP2.14
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3R)-3-[[[3-(trifluoromethoxy)cyclobutanecarbonyl]amino]carbamoyl]-1-bicyclo[2.1.1]hexanyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-methyl-3-(trifluoromethoxy)cyclobutane-1-carbohydrazide
CID 139517557
tert-butyl N-[1-[[3-(trifluoromethoxy)cyclobutyl]carbamoyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate
CID 155634506
tert-butyl N-[3-[4-[[3-(trifluoromethoxy)cyclobutyl]methoxy]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate
CID 163279737
tert-butyl N-[(1S,2S,4S)-2-hydroxy-4-(trifluoromethoxy)cyclopentyl]carbamate
CID 169260941
1-[(2-methylpropan-2-yl)oxycarbonylamino]tricyclo[3.3.1.03,7]nonane-3-carboxylic acid
CID 67300348
tert-butyl N-(3-hydroxy-1-adamantyl)carbamate
CID 59134555
1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[1.1.1]pentane-2-carboxylic acid
CID 169227999
tert-butyl N-(cyclododecanecarbonylamino)carbamate
CID 175503254
tert-butyl N-[3-[[2-[3-(trifluoromethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate
CID 156678559
tert-butyl N-[[(2S,4R)-4-(trifluoromethoxy)pyrrolidin-2-yl]methyl]carbamate
CID 175670752
tert-butyl N-[3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-adamantyl]carbamate
CID 166423356
tert-butyl N-(1-adamantylamino)carbamate
CID 57256539

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-3-[[[3-(trifluoromethoxy)cyclobutanecarbonyl]amino]carbamoyl]-1-bicyclo[2.1.1]hexanyl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-3-[[[3-(trifluoromethoxy)cyclobutanecarbonyl]amino]carbamoyl]-1-bicyclo[2.1.1]hexanyl]carbamate (CID 174264884) is tert-butyl N-[(3R)-3-[[[3-(trifluoromethoxy)cyclobutanecarbonyl]amino]carbamoyl]-1-bicyclo[2.1.1]hexanyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-3-[[[3-(trifluoromethoxy)cyclobutanecarbonyl]amino]carbamoyl]-1-bicyclo[2.1.1]hexanyl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-3-[[[3-(trifluoromethoxy)cyclobutanecarbonyl]amino]carbamoyl]-1-bicyclo[2.1.1]hexanyl]carbamate is CC(C)(C)OC(=O)NC12CC(C1)[C@H](C(=O)NNC(=O)C1CC(OC(F)(F)F)C1)C2.
What is the InChIKey of tert-butyl N-[(3R)-3-[[[3-(trifluoromethoxy)cyclobutanecarbonyl]amino]carbamoyl]-1-bicyclo[2.1.1]hexanyl]carbamate?
The InChIKey is UJCTWVQSTXXWGR-XAPGEDESSA-N. The full InChI is InChI=1S/C18H26F3N3O5/c1-16(2,3)29-15(27)22-17-6-10(7-17)12(8-17)14(26)24-23-13(25)9-4-11(5-9)28-18(19,20)21/h9-12H,4-8H2,1-3H3,(H,22,27)(H,23,25)(H,24,26)/t9?,10?,11?,12-,17?/m1/s1.
What are the key properties of tert-butyl N-[(3R)-3-[[[3-(trifluoromethoxy)cyclobutanecarbonyl]amino]carbamoyl]-1-bicyclo[2.1.1]hexanyl]carbamate?
tert-butyl N-[(3R)-3-[[[3-(trifluoromethoxy)cyclobutanecarbonyl]amino]carbamoyl]-1-bicyclo[2.1.1]hexanyl]carbamate has a molecular weight of 421.42 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-3-[[[3-(trifluoromethoxy)cyclobutanecarbonyl]amino]carbamoyl]-1-bicyclo[2.1.1]hexanyl]carbamate is sourced from PubChem (CID 174264884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).