tert-butyl N-[(E,2S)-5-(6-amino-4-chloro-5-methoxy-3-pyridinyl)pent-4-en-2-yl]carbamate

C16H24ClN3O3 — CID 178024399

IUPACtert-butyl N-[(E,2S)-5-(6-amino-4-chloro-5-methoxy-3-pyridinyl)pent-4-en-2-yl]carbamate
SMILESCOc1c(N)ncc(/C=C/C[C@H](C)NC(=O)OC(C)(C)C)c1Cl
InChIInChI=1S/C16H24ClN3O3/c1-10(20-15(21)23-16(2,3)4)7-6-8-11-9-19-14(18)13(22-5)12(11)17/h6,8-10H,7H2,1-5H3,(H2,18,19)(H,20,21)/b8-6+/t10-/m0/s1
InChIKeyRUABVRUMOZJGJD-PCGIRMHASA-N
MW341.84 g/mol
LogP3.64
Rot. Bonds5

About tert-butyl N-[(E,2S)-5-(6-amino-4-chloro-5-methoxy-3-pyridinyl)pent-4-en-2-yl]carbamate

tert-butyl N-[(E,2S)-5-(6-amino-4-chloro-5-methoxy-3-pyridinyl)pent-4-en-2-yl]carbamate (PubChem CID 178024399) has the molecular formula C16H24ClN3O3 and a molecular weight of 341.84 g/mol. Its IUPAC name is tert-butyl N-[(E,2S)-5-(6-amino-4-chloro-5-methoxy-3-pyridinyl)pent-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2S)-5-(6-amino-4-chloro-5-methoxy-3-pyridinyl)pent-4-en-2-yl]carbamate
PubChem CID178024399
Molecular FormulaC16H24ClN3O3
Molecular Weight341.84 g/mol
Exact Mass341.15
IUPAC Nametert-butyl N-[(E,2S)-5-(6-amino-4-chloro-5-methoxy-3-pyridinyl)pent-4-en-2-yl]carbamate
SMILESCOc1c(N)ncc(/C=C/C[C@H](C)NC(=O)OC(C)(C)C)c1Cl
InChIInChI=1S/C16H24ClN3O3/c1-10(20-15(21)23-16(2,3)4)7-6-8-11-9-19-14(18)13(22-5)12(11)17/h6,8-10H,7H2,1-5H3,(H2,18,19)(H,20,21)/b8-6+/t10-/m0/s1
InChIKeyRUABVRUMOZJGJD-PCGIRMHASA-N
XLogP3.64
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(E,2S)-5-(6-amino-4-chloro-5-methoxy-3-pyridinyl)pent-4-en-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(E,2S)-5-(2-aminopyrimidin-5-yl)pent-4-en-2-yl]carbamate
CID 178023889
tert-butyl N-[(E,2S)-5-[6-amino-5-(dimethylcarbamoyl)-3-pyridinyl]pent-4-en-2-yl]carbamate
CID 178023539
tert-butyl N-[(E,2S)-5-[6-amino-5-(methylsulfamoyl)-3-pyridinyl]pent-4-en-2-yl]carbamate
CID 178023798
N-[(E,2S)-5-(6-amino-4,5-dimethoxy-3-pyridinyl)pent-4-en-2-yl]-1H-imidazo[4,5-b]pyridine-2-carboxamide
CID 178023775
tert-butyl N-[(E,2S)-5-imidazo[1,2-b]pyridazin-3-ylpent-4-en-2-yl]carbamate
CID 178023884
tert-butyl N-[(2S)-5-(2-amino-4-chloropyrimidin-5-yl)pent-4-yn-2-yl]carbamate
CID 178023696
methyl 2-(3,4-dichlorophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate
CID 169115979
tert-butyl N-[3-(5,6-diamino-4-methyl-3-pyridinyl)prop-2-enyl]carbamate
CID 169467613
tert-butyl N-[1-(5-bromopyrimidin-2-yl)propan-2-yl]carbamate
CID 172851620
methyl 2-(4-bromophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate
CID 169115192
tert-butyl N-[1-[[2-(aminomethyl)-3-methylbutyl]amino]propan-2-yl]carbamate
CID 107442960
tert-butyl N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]carbamate
CID 130852205

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,2S)-5-(6-amino-4-chloro-5-methoxy-3-pyridinyl)pent-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2S)-5-(6-amino-4-chloro-5-methoxy-3-pyridinyl)pent-4-en-2-yl]carbamate (CID 178024399) is tert-butyl N-[(E,2S)-5-(6-amino-4-chloro-5-methoxy-3-pyridinyl)pent-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2S)-5-(6-amino-4-chloro-5-methoxy-3-pyridinyl)pent-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2S)-5-(6-amino-4-chloro-5-methoxy-3-pyridinyl)pent-4-en-2-yl]carbamate is COc1c(N)ncc(/C=C/C[C@H](C)NC(=O)OC(C)(C)C)c1Cl.
What is the InChIKey of tert-butyl N-[(E,2S)-5-(6-amino-4-chloro-5-methoxy-3-pyridinyl)pent-4-en-2-yl]carbamate?
The InChIKey is RUABVRUMOZJGJD-PCGIRMHASA-N. The full InChI is InChI=1S/C16H24ClN3O3/c1-10(20-15(21)23-16(2,3)4)7-6-8-11-9-19-14(18)13(22-5)12(11)17/h6,8-10H,7H2,1-5H3,(H2,18,19)(H,20,21)/b8-6+/t10-/m0/s1.
What are the key properties of tert-butyl N-[(E,2S)-5-(6-amino-4-chloro-5-methoxy-3-pyridinyl)pent-4-en-2-yl]carbamate?
tert-butyl N-[(E,2S)-5-(6-amino-4-chloro-5-methoxy-3-pyridinyl)pent-4-en-2-yl]carbamate has a molecular weight of 341.84 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2S)-5-(6-amino-4-chloro-5-methoxy-3-pyridinyl)pent-4-en-2-yl]carbamate is sourced from PubChem (CID 178024399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).