tert-butyl N-[(1S,2S)-1-[(6-chloro-3-pyridinyl)oxymethyl]-2-methylcyclopropyl]-N-methylcarbamate

C16H23ClN2O3 — CID 87833821

IUPACtert-butyl N-[(1S,2S)-1-[(6-chloro-3-pyridinyl)oxymethyl]-2-methylcyclopropyl]-N-methylcarbamate
SMILESC[C@H]1C[C@]1(COc1ccc(Cl)nc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23ClN2O3/c1-11-8-16(11,19(5)14(20)22-15(2,3)4)10-21-12-6-7-13(17)18-9-12/h6-7,9,11H,8,10H2,1-5H3/t11-,16+/m0/s1
InChIKeyLERMQQOTGIWKES-MEDUHNTESA-N
MW326.82 g/mol
LogP3.76
Rot. Bonds4

About tert-butyl N-[(1S,2S)-1-[(6-chloro-3-pyridinyl)oxymethyl]-2-methylcyclopropyl]-N-methylcarbamate

tert-butyl N-[(1S,2S)-1-[(6-chloro-3-pyridinyl)oxymethyl]-2-methylcyclopropyl]-N-methylcarbamate (PubChem CID 87833821) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-1-[(6-chloro-3-pyridinyl)oxymethyl]-2-methylcyclopropyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-1-[(6-chloro-3-pyridinyl)oxymethyl]-2-methylcyclopropyl]-N-methylcarbamate
PubChem CID87833821
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Nametert-butyl N-[(1S,2S)-1-[(6-chloro-3-pyridinyl)oxymethyl]-2-methylcyclopropyl]-N-methylcarbamate
SMILESC[C@H]1C[C@]1(COc1ccc(Cl)nc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23ClN2O3/c1-11-8-16(11,19(5)14(20)22-15(2,3)4)10-21-12-6-7-13(17)18-9-12/h6-7,9,11H,8,10H2,1-5H3/t11-,16+/m0/s1
InChIKeyLERMQQOTGIWKES-MEDUHNTESA-N
XLogP3.76
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 53.76
H-Bond Donors ≤ 50
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-[(1S,2S)-1-(bromomethyl)-2-methylcyclopropyl]-N-methylcarbamate
CID 69436573
methyl N-tert-butyl-N-[1-[(6-chloro-3-pyridinyl)oxymethyl]cyclopropyl]carbamate
CID 22325073
trans-(1R,2R)-1-[(6-chloro-3-pyridinyl)oxymethyl]-N,2-dimethylcyclopropan-1-amine;hydrochloride
CID 87780937
tert-butyl N-tert-butyl-N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate
CID 107445970
tert-butyl 3-[(6-chloro-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 86696181
tert-butyl N-[(6-chloro-3-pyridinyl)methyl]-N-(3-hydroxypropyl)carbamate
CID 86632446
tert-butyl N-(4-chloropyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 75529918
methyl 2-[(6-chloro-3-pyridinyl)oxy]acetate
CID 86099194
2-[(6-chloro-3-pyridinyl)oxy]-2-methylpropanoic acid
CID 71739073
tert-butyl 3-(6-chloro-3-pyridinyl)prop-2-enoate
CID 91411013
tert-butyl N-[2-(5-bromo-2-pyridinyl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]-N-methylcarbamate
CID 155406000
tert-butyl 4-[[(6-chloro-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate
CID 71647875

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-1-[(6-chloro-3-pyridinyl)oxymethyl]-2-methylcyclopropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-1-[(6-chloro-3-pyridinyl)oxymethyl]-2-methylcyclopropyl]-N-methylcarbamate (CID 87833821) is tert-butyl N-[(1S,2S)-1-[(6-chloro-3-pyridinyl)oxymethyl]-2-methylcyclopropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-1-[(6-chloro-3-pyridinyl)oxymethyl]-2-methylcyclopropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-1-[(6-chloro-3-pyridinyl)oxymethyl]-2-methylcyclopropyl]-N-methylcarbamate is C[C@H]1C[C@]1(COc1ccc(Cl)nc1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S,2S)-1-[(6-chloro-3-pyridinyl)oxymethyl]-2-methylcyclopropyl]-N-methylcarbamate?
The InChIKey is LERMQQOTGIWKES-MEDUHNTESA-N. The full InChI is InChI=1S/C16H23ClN2O3/c1-11-8-16(11,19(5)14(20)22-15(2,3)4)10-21-12-6-7-13(17)18-9-12/h6-7,9,11H,8,10H2,1-5H3/t11-,16+/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S)-1-[(6-chloro-3-pyridinyl)oxymethyl]-2-methylcyclopropyl]-N-methylcarbamate?
tert-butyl N-[(1S,2S)-1-[(6-chloro-3-pyridinyl)oxymethyl]-2-methylcyclopropyl]-N-methylcarbamate has a molecular weight of 326.82 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-1-[(6-chloro-3-pyridinyl)oxymethyl]-2-methylcyclopropyl]-N-methylcarbamate is sourced from PubChem (CID 87833821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).