tert-butyl N-[(3R)-1-[[amino-(2,5-difluorophenyl)methylidene]amino]-4,4-dimethyl-2-oxopentan-3-yl]carbamate

C19H27F2N3O3 — CID 58473051

IUPACtert-butyl N-[(3R)-1-[[amino-(2,5-difluorophenyl)methylidene]amino]-4,4-dimethyl-2-oxopentan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)C/N=C(\N)c1cc(F)ccc1F)C(C)(C)C
InChIInChI=1S/C19H27F2N3O3/c1-18(2,3)15(24-17(26)27-19(4,5)6)14(25)10-23-16(22)12-9-11(20)7-8-13(12)21/h7-9,15H,10H2,1-6H3,(H2,22,23)(H,24,26)/t15-/m0/s1
InChIKeyYQGVCXWAOWHRNL-HNNXBMFYSA-N
MW383.44 g/mol
LogP3.18
Rot. Bonds5

About tert-butyl N-[(3R)-1-[[amino-(2,5-difluorophenyl)methylidene]amino]-4,4-dimethyl-2-oxopentan-3-yl]carbamate

tert-butyl N-[(3R)-1-[[amino-(2,5-difluorophenyl)methylidene]amino]-4,4-dimethyl-2-oxopentan-3-yl]carbamate (PubChem CID 58473051) has the molecular formula C19H27F2N3O3 and a molecular weight of 383.44 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[[amino-(2,5-difluorophenyl)methylidene]amino]-4,4-dimethyl-2-oxopentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[[amino-(2,5-difluorophenyl)methylidene]amino]-4,4-dimethyl-2-oxopentan-3-yl]carbamate
PubChem CID58473051
Molecular FormulaC19H27F2N3O3
Molecular Weight383.44 g/mol
Exact Mass383.20
IUPAC Nametert-butyl N-[(3R)-1-[[amino-(2,5-difluorophenyl)methylidene]amino]-4,4-dimethyl-2-oxopentan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)C/N=C(\N)c1cc(F)ccc1F)C(C)(C)C
InChIInChI=1S/C19H27F2N3O3/c1-18(2,3)15(24-17(26)27-19(4,5)6)14(25)10-23-16(22)12-9-11(20)7-8-13(12)21/h7-9,15H,10H2,1-6H3,(H2,22,23)(H,24,26)/t15-/m0/s1
InChIKeyYQGVCXWAOWHRNL-HNNXBMFYSA-N
XLogP3.18
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[[amino-(2,5-difluorophenyl)methylidene]amino]-4,4-dimethyl-2-oxopentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[[amino-(2,5-difluorophenyl)methylidene]amino]-4,4-dimethyl-2-oxopentan-3-yl]carbamate (CID 58473051) is tert-butyl N-[(3R)-1-[[amino-(2,5-difluorophenyl)methylidene]amino]-4,4-dimethyl-2-oxopentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[[amino-(2,5-difluorophenyl)methylidene]amino]-4,4-dimethyl-2-oxopentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[[amino-(2,5-difluorophenyl)methylidene]amino]-4,4-dimethyl-2-oxopentan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](C(=O)C/N=C(\N)c1cc(F)ccc1F)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(3R)-1-[[amino-(2,5-difluorophenyl)methylidene]amino]-4,4-dimethyl-2-oxopentan-3-yl]carbamate?
The InChIKey is YQGVCXWAOWHRNL-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H27F2N3O3/c1-18(2,3)15(24-17(26)27-19(4,5)6)14(25)10-23-16(22)12-9-11(20)7-8-13(12)21/h7-9,15H,10H2,1-6H3,(H2,22,23)(H,24,26)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(3R)-1-[[amino-(2,5-difluorophenyl)methylidene]amino]-4,4-dimethyl-2-oxopentan-3-yl]carbamate?
tert-butyl N-[(3R)-1-[[amino-(2,5-difluorophenyl)methylidene]amino]-4,4-dimethyl-2-oxopentan-3-yl]carbamate has a molecular weight of 383.44 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[[amino-(2,5-difluorophenyl)methylidene]amino]-4,4-dimethyl-2-oxopentan-3-yl]carbamate is sourced from PubChem (CID 58473051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).