tert-butyl N-[1-(3,3-difluorocyclopentyl)-4-methyl-3-oxopentan-2-ylidene]carbamate

C16H25F2NO3 — CID 123796283

IUPACtert-butyl N-[1-(3,3-difluorocyclopentyl)-4-methyl-3-oxopentan-2-ylidene]carbamate
SMILESCC(C)C(=O)C(CC1CCC(F)(F)C1)=NC(=O)OC(C)(C)C
InChIInChI=1S/C16H25F2NO3/c1-10(2)13(20)12(19-14(21)22-15(3,4)5)8-11-6-7-16(17,18)9-11/h10-11H,6-9H2,1-5H3
InChIKeyKPTQAZDXKOVZNK-UHFFFAOYSA-N
MW317.38 g/mol
LogP4.41
Rot. Bonds4

About tert-butyl N-[1-(3,3-difluorocyclopentyl)-4-methyl-3-oxopentan-2-ylidene]carbamate

tert-butyl N-[1-(3,3-difluorocyclopentyl)-4-methyl-3-oxopentan-2-ylidene]carbamate (PubChem CID 123796283) has the molecular formula C16H25F2NO3 and a molecular weight of 317.38 g/mol. Its IUPAC name is tert-butyl N-[1-(3,3-difluorocyclopentyl)-4-methyl-3-oxopentan-2-ylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3,3-difluorocyclopentyl)-4-methyl-3-oxopentan-2-ylidene]carbamate
PubChem CID123796283
Molecular FormulaC16H25F2NO3
Molecular Weight317.38 g/mol
Exact Mass317.18
IUPAC Nametert-butyl N-[1-(3,3-difluorocyclopentyl)-4-methyl-3-oxopentan-2-ylidene]carbamate
SMILESCC(C)C(=O)C(CC1CCC(F)(F)C1)=NC(=O)OC(C)(C)C
InChIInChI=1S/C16H25F2NO3/c1-10(2)13(20)12(19-14(21)22-15(3,4)5)8-11-6-7-16(17,18)9-11/h10-11H,6-9H2,1-5H3
InChIKeyKPTQAZDXKOVZNK-UHFFFAOYSA-N
XLogP4.41
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3,3-difluorocyclopentyl)-4-methyl-3-oxopentan-2-ylidene]carbamate?
The IUPAC name of tert-butyl N-[1-(3,3-difluorocyclopentyl)-4-methyl-3-oxopentan-2-ylidene]carbamate (CID 123796283) is tert-butyl N-[1-(3,3-difluorocyclopentyl)-4-methyl-3-oxopentan-2-ylidene]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3,3-difluorocyclopentyl)-4-methyl-3-oxopentan-2-ylidene]carbamate?
The canonical SMILES for tert-butyl N-[1-(3,3-difluorocyclopentyl)-4-methyl-3-oxopentan-2-ylidene]carbamate is CC(C)C(=O)C(CC1CCC(F)(F)C1)=NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(3,3-difluorocyclopentyl)-4-methyl-3-oxopentan-2-ylidene]carbamate?
The InChIKey is KPTQAZDXKOVZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2NO3/c1-10(2)13(20)12(19-14(21)22-15(3,4)5)8-11-6-7-16(17,18)9-11/h10-11H,6-9H2,1-5H3.
What are the key properties of tert-butyl N-[1-(3,3-difluorocyclopentyl)-4-methyl-3-oxopentan-2-ylidene]carbamate?
tert-butyl N-[1-(3,3-difluorocyclopentyl)-4-methyl-3-oxopentan-2-ylidene]carbamate has a molecular weight of 317.38 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3,3-difluorocyclopentyl)-4-methyl-3-oxopentan-2-ylidene]carbamate is sourced from PubChem (CID 123796283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).