tert-butyl N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropylcarbamate

C18H27ClN2O3 — CID 67148595

IUPACtert-butyl N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropylcarbamate
SMILESCOCCCc1cc(CN(C(=O)OC(C)(C)C)C2CC2)c(Cl)cn1
InChIInChI=1S/C18H27ClN2O3/c1-18(2,3)24-17(22)21(15-7-8-15)12-13-10-14(6-5-9-23-4)20-11-16(13)19/h10-11,15H,5-9,12H2,1-4H3
InChIKeyKXVFJQWUBOSFMZ-UHFFFAOYSA-N
MW354.88 g/mol
LogP4.21
Rot. Bonds7

About tert-butyl N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropylcarbamate

tert-butyl N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropylcarbamate (PubChem CID 67148595) has the molecular formula C18H27ClN2O3 and a molecular weight of 354.88 g/mol. Its IUPAC name is tert-butyl N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropylcarbamate
PubChem CID67148595
Molecular FormulaC18H27ClN2O3
Molecular Weight354.88 g/mol
Exact Mass354.17
IUPAC Nametert-butyl N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropylcarbamate
SMILESCOCCCc1cc(CN(C(=O)OC(C)(C)C)C2CC2)c(Cl)cn1
InChIInChI=1S/C18H27ClN2O3/c1-18(2,3)24-17(22)21(15-7-8-15)12-13-10-14(6-5-9-23-4)20-11-16(13)19/h10-11,15H,5-9,12H2,1-4H3
InChIKeyKXVFJQWUBOSFMZ-UHFFFAOYSA-N
XLogP4.21
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropylcarbamate?
The IUPAC name of tert-butyl N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropylcarbamate (CID 67148595) is tert-butyl N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropylcarbamate?
The canonical SMILES for tert-butyl N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropylcarbamate is COCCCc1cc(CN(C(=O)OC(C)(C)C)C2CC2)c(Cl)cn1.
What is the InChIKey of tert-butyl N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropylcarbamate?
The InChIKey is KXVFJQWUBOSFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O3/c1-18(2,3)24-17(22)21(15-7-8-15)12-13-10-14(6-5-9-23-4)20-11-16(13)19/h10-11,15H,5-9,12H2,1-4H3.
What are the key properties of tert-butyl N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropylcarbamate?
tert-butyl N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropylcarbamate has a molecular weight of 354.88 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropylcarbamate is sourced from PubChem (CID 67148595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).