tert-butyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]carbamate

C17H23F2N5O3 — CID 11717915

IUPACtert-butyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]carbamate
SMILESC[C@@H](NNC(=O)OC(C)(C)C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C17H23F2N5O3/c1-11(22-23-15(25)27-16(2,3)4)17(26,8-24-10-20-9-21-24)13-6-5-12(18)7-14(13)19/h5-7,9-11,22,26H,8H2,1-4H3,(H,23,25)/t11-,17-/m1/s1
InChIKeyCCOMFKPRFFFMRT-PIGZYNQJSA-N
MW383.40 g/mol
LogP1.86
Rot. Bonds6

About tert-butyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]carbamate

tert-butyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]carbamate (PubChem CID 11717915) has the molecular formula C17H23F2N5O3 and a molecular weight of 383.40 g/mol. Its IUPAC name is tert-butyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]carbamate
PubChem CID11717915
Molecular FormulaC17H23F2N5O3
Molecular Weight383.40 g/mol
Exact Mass383.18
IUPAC Nametert-butyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]carbamate
SMILESC[C@@H](NNC(=O)OC(C)(C)C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C17H23F2N5O3/c1-11(22-23-15(25)27-16(2,3)4)17(26,8-24-10-20-9-21-24)13-6-5-12(18)7-14(13)19/h5-7,9-11,22,26H,8H2,1-4H3,(H,23,25)/t11-,17-/m1/s1
InChIKeyCCOMFKPRFFFMRT-PIGZYNQJSA-N
XLogP1.86
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]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

(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
3-(2,4-difluorophenyl)-3-hydroxy-N,2-dimethyl-4-(1,2,4-triazol-1-yl)butanamide
CID 70521324
N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2,5-difluorobenzamide
CID 15723994
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
(2R,3R)-2-(2,4-difluorophenyl)-3-(methylsulfonimidoyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 25046791
[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid
CID 175171428
2-amino-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-fluorobenzamide
CID 10692655
5-chloro-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]thiophene-2-carboxamide
CID 15723979
tert-butyl N-[[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[[4-(trifluoromethyl)phenyl]carbamothioyl]amino]carbamate
CID 91373320
2-[[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]carbamothioyl]amino]-2-phenylpropanoic acid
CID 87913365
N-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(hydroxymethyl)benzamide
CID 67867855

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]carbamate?
The IUPAC name of tert-butyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]carbamate (CID 11717915) is tert-butyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]carbamate is C[C@@H](NNC(=O)OC(C)(C)C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of tert-butyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]carbamate?
The InChIKey is CCOMFKPRFFFMRT-PIGZYNQJSA-N. The full InChI is InChI=1S/C17H23F2N5O3/c1-11(22-23-15(25)27-16(2,3)4)17(26,8-24-10-20-9-21-24)13-6-5-12(18)7-14(13)19/h5-7,9-11,22,26H,8H2,1-4H3,(H,23,25)/t11-,17-/m1/s1.
What are the key properties of tert-butyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]carbamate?
tert-butyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]carbamate has a molecular weight of 383.40 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]carbamate is sourced from PubChem (CID 11717915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).