tert-butyl N-[1-[(E)-2-amino-3,3-difluoro-4-methylhex-4-enoyl]piperidin-4-yl]carbamate

C17H29F2N3O3 — CID 135175678

IUPACtert-butyl N-[1-[(E)-2-amino-3,3-difluoro-4-methylhex-4-enoyl]piperidin-4-yl]carbamate
SMILESC/C=C(\C)C(F)(F)C(N)C(=O)N1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H29F2N3O3/c1-6-11(2)17(18,19)13(20)14(23)22-9-7-12(8-10-22)21-15(24)25-16(3,4)5/h6,12-13H,7-10,20H2,1-5H3,(H,21,24)/b11-6+
InChIKeyNYJCXBUKVDLPIY-IZZDOVSWSA-N
MW361.43 g/mol
LogP2.43
Rot. Bonds4

About tert-butyl N-[1-[(E)-2-amino-3,3-difluoro-4-methylhex-4-enoyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[(E)-2-amino-3,3-difluoro-4-methylhex-4-enoyl]piperidin-4-yl]carbamate (PubChem CID 135175678) has the molecular formula C17H29F2N3O3 and a molecular weight of 361.43 g/mol. Its IUPAC name is tert-butyl N-[1-[(E)-2-amino-3,3-difluoro-4-methylhex-4-enoyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(E)-2-amino-3,3-difluoro-4-methylhex-4-enoyl]piperidin-4-yl]carbamate
PubChem CID135175678
Molecular FormulaC17H29F2N3O3
Molecular Weight361.43 g/mol
Exact Mass361.22
IUPAC Nametert-butyl N-[1-[(E)-2-amino-3,3-difluoro-4-methylhex-4-enoyl]piperidin-4-yl]carbamate
SMILESC/C=C(\C)C(F)(F)C(N)C(=O)N1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H29F2N3O3/c1-6-11(2)17(18,19)13(20)14(23)22-9-7-12(8-10-22)21-15(24)25-16(3,4)5/h6,12-13H,7-10,20H2,1-5H3,(H,21,24)/b11-6+
InChIKeyNYJCXBUKVDLPIY-IZZDOVSWSA-N
XLogP2.43
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[(E)-2-amino-3,3-difluoro-4-methylhex-4-enoyl]piperidin-4-yl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(E)-2-amino-3,3-difluoro-4-methylhex-4-enoyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(E)-2-amino-3,3-difluoro-4-methylhex-4-enoyl]piperidin-4-yl]carbamate (CID 135175678) is tert-butyl N-[1-[(E)-2-amino-3,3-difluoro-4-methylhex-4-enoyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(E)-2-amino-3,3-difluoro-4-methylhex-4-enoyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(E)-2-amino-3,3-difluoro-4-methylhex-4-enoyl]piperidin-4-yl]carbamate is C/C=C(\C)C(F)(F)C(N)C(=O)N1CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[1-[(E)-2-amino-3,3-difluoro-4-methylhex-4-enoyl]piperidin-4-yl]carbamate?
The InChIKey is NYJCXBUKVDLPIY-IZZDOVSWSA-N. The full InChI is InChI=1S/C17H29F2N3O3/c1-6-11(2)17(18,19)13(20)14(23)22-9-7-12(8-10-22)21-15(24)25-16(3,4)5/h6,12-13H,7-10,20H2,1-5H3,(H,21,24)/b11-6+.
What are the key properties of tert-butyl N-[1-[(E)-2-amino-3,3-difluoro-4-methylhex-4-enoyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[(E)-2-amino-3,3-difluoro-4-methylhex-4-enoyl]piperidin-4-yl]carbamate has a molecular weight of 361.43 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(E)-2-amino-3,3-difluoro-4-methylhex-4-enoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 135175678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).