tert-butyl N-[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate

C15H22ClN3O3 — CID 78851204

IUPACtert-butyl N-[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)N(C)Cc1ccc(Cl)nc1
InChIInChI=1S/C15H22ClN3O3/c1-10(18-14(21)22-15(2,3)4)13(20)19(5)9-11-6-7-12(16)17-8-11/h6-8,10H,9H2,1-5H3,(H,18,21)
InChIKeyKVZJBJLDJUUFND-UHFFFAOYSA-N
MW327.81 g/mol
LogP2.61
Rot. Bonds4

About tert-butyl N-[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 78851204) has the molecular formula C15H22ClN3O3 and a molecular weight of 327.81 g/mol. Its IUPAC name is tert-butyl N-[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate
PubChem CID78851204
Molecular FormulaC15H22ClN3O3
Molecular Weight327.81 g/mol
Exact Mass327.13
IUPAC Nametert-butyl N-[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)N(C)Cc1ccc(Cl)nc1
InChIInChI=1S/C15H22ClN3O3/c1-10(18-14(21)22-15(2,3)4)13(20)19(5)9-11-6-7-12(16)17-8-11/h6-8,10H,9H2,1-5H3,(H,18,21)
InChIKeyKVZJBJLDJUUFND-UHFFFAOYSA-N
XLogP2.61
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[(2,3-dichlorophenyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate
CID 55561197
tert-butyl N-[2-[bis[(6-chloro-3-pyridinyl)methyl]amino]ethyl]carbamate
CID 87330988
tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86921437
tert-butyl N-[2-(6-chloro-3-pyridinyl)-1-cyclobutylethyl]carbamate
CID 155702899
tert-butyl N-[(2R)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]carbamate
CID 130272618
tert-butyl N-[(6-chloro-3-pyridinyl)methyl]-N-(3-hydroxypropyl)carbamate
CID 86632446
tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 110409575
2-acetamido-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 78768765
tert-butyl N-[1-[benzyl(trimethylsilylmethyl)amino]-1-oxopropan-2-yl]carbamate
CID 174058064
N-[(6-chloro-3-pyridinyl)methyl]-N-methylprop-1-en-2-amine
CID 89003402
tert-butyl N-[2-[benzyl(methyl)amino]-2-oxo-1-phenylethyl]carbamate;hydrochloride
CID 53439137
N-[(6-chloro-3-pyridinyl)methyl]-N-methylethanimidamide
CID 19967186

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate (CID 78851204) is tert-butyl N-[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)C(=O)N(C)Cc1ccc(Cl)nc1.
What is the InChIKey of tert-butyl N-[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is KVZJBJLDJUUFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O3/c1-10(18-14(21)22-15(2,3)4)13(20)19(5)9-11-6-7-12(16)17-8-11/h6-8,10H,9H2,1-5H3,(H,18,21).
What are the key properties of tert-butyl N-[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 327.81 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 78851204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).