tert-butyl N-[(3R,6S)-6-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methylcarbamoyl]oxan-3-yl]carbamate

C16H23F3N4O4 — CID 155773982

IUPACtert-butyl N-[(3R,6S)-6-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methylcarbamoyl]oxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@@H](C(=O)NCc2ncc(C(F)(F)F)[nH]2)OC1
InChIInChI=1S/C16H23F3N4O4/c1-15(2,3)27-14(25)22-9-4-5-10(26-8-9)13(24)21-7-12-20-6-11(23-12)16(17,18)19/h6,9-10H,4-5,7-8H2,1-3H3,(H,20,23)(H,21,24)(H,22,25)/t9-,10+/m1/s1
InChIKeyRUYKXFSQHOONMU-ZJUUUORDSA-N
MW392.38 g/mol
LogP2.12
Rot. Bonds4

About tert-butyl N-[(3R,6S)-6-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methylcarbamoyl]oxan-3-yl]carbamate

tert-butyl N-[(3R,6S)-6-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methylcarbamoyl]oxan-3-yl]carbamate (PubChem CID 155773982) has the molecular formula C16H23F3N4O4 and a molecular weight of 392.38 g/mol. Its IUPAC name is tert-butyl N-[(3R,6S)-6-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methylcarbamoyl]oxan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,6S)-6-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methylcarbamoyl]oxan-3-yl]carbamate
PubChem CID155773982
Molecular FormulaC16H23F3N4O4
Molecular Weight392.38 g/mol
Exact Mass392.17
IUPAC Nametert-butyl N-[(3R,6S)-6-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methylcarbamoyl]oxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@@H](C(=O)NCc2ncc(C(F)(F)F)[nH]2)OC1
InChIInChI=1S/C16H23F3N4O4/c1-15(2,3)27-14(25)22-9-4-5-10(26-8-9)13(24)21-7-12-20-6-11(23-12)16(17,18)19/h6,9-10H,4-5,7-8H2,1-3H3,(H,20,23)(H,21,24)(H,22,25)/t9-,10+/m1/s1
InChIKeyRUYKXFSQHOONMU-ZJUUUORDSA-N
XLogP2.12
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(3R,6S)-6-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methylcarbamoyl]oxan-3-yl]carbamate with MolForge

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Related Compounds

CID 68414842
CID 68414842
CID 68414844
CID 68414844
CID 86648477
CID 86648477
CID 148619122
CID 148619122
CID 152601601
CID 152601601
CID 155093295
CID 155093295
CID 155773959
CID 155773959
CID 155880250
CID 155880250

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,6S)-6-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methylcarbamoyl]oxan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,6S)-6-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methylcarbamoyl]oxan-3-yl]carbamate (CID 155773982) is tert-butyl N-[(3R,6S)-6-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methylcarbamoyl]oxan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,6S)-6-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methylcarbamoyl]oxan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,6S)-6-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methylcarbamoyl]oxan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](C(=O)NCc2ncc(C(F)(F)F)[nH]2)OC1.
What is the InChIKey of tert-butyl N-[(3R,6S)-6-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methylcarbamoyl]oxan-3-yl]carbamate?
The InChIKey is RUYKXFSQHOONMU-ZJUUUORDSA-N. The full InChI is InChI=1S/C16H23F3N4O4/c1-15(2,3)27-14(25)22-9-4-5-10(26-8-9)13(24)21-7-12-20-6-11(23-12)16(17,18)19/h6,9-10H,4-5,7-8H2,1-3H3,(H,20,23)(H,21,24)(H,22,25)/t9-,10+/m1/s1.
What are the key properties of tert-butyl N-[(3R,6S)-6-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methylcarbamoyl]oxan-3-yl]carbamate?
tert-butyl N-[(3R,6S)-6-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methylcarbamoyl]oxan-3-yl]carbamate has a molecular weight of 392.38 g/mol, XLogP of 2.12, 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,6S)-6-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methylcarbamoyl]oxan-3-yl]carbamate is sourced from PubChem (CID 155773982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).