tert-butyl N-[(4S)-4-chloro-4-pyridin-3-ylbutyl]-N-methylcarbamate

C15H23ClN2O2 — CID 163661402

IUPACtert-butyl N-[(4S)-4-chloro-4-pyridin-3-ylbutyl]-N-methylcarbamate
SMILESCN(CCC[C@H](Cl)c1cccnc1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H23ClN2O2/c1-15(2,3)20-14(19)18(4)10-6-8-13(16)12-7-5-9-17-11-12/h5,7,9,11,13H,6,8,10H2,1-4H3/t13-/m0/s1
InChIKeyIUSCNDXMUIGSQI-ZDUSSCGKSA-N
MW298.81 g/mol
LogP4.01
Rot. Bonds5

About tert-butyl N-[(4S)-4-chloro-4-pyridin-3-ylbutyl]-N-methylcarbamate

tert-butyl N-[(4S)-4-chloro-4-pyridin-3-ylbutyl]-N-methylcarbamate (PubChem CID 163661402) has the molecular formula C15H23ClN2O2 and a molecular weight of 298.81 g/mol. Its IUPAC name is tert-butyl N-[(4S)-4-chloro-4-pyridin-3-ylbutyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-4-chloro-4-pyridin-3-ylbutyl]-N-methylcarbamate
PubChem CID163661402
Molecular FormulaC15H23ClN2O2
Molecular Weight298.81 g/mol
Exact Mass298.14
IUPAC Nametert-butyl N-[(4S)-4-chloro-4-pyridin-3-ylbutyl]-N-methylcarbamate
SMILESCN(CCC[C@H](Cl)c1cccnc1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H23ClN2O2/c1-15(2,3)20-14(19)18(4)10-6-8-13(16)12-7-5-9-17-11-12/h5,7,9,11,13H,6,8,10H2,1-4H3/t13-/m0/s1
InChIKeyIUSCNDXMUIGSQI-ZDUSSCGKSA-N
XLogP4.01
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-4-chloro-4-pyridin-3-ylbutyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(4S)-4-chloro-4-pyridin-3-ylbutyl]-N-methylcarbamate (CID 163661402) is tert-butyl N-[(4S)-4-chloro-4-pyridin-3-ylbutyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(4S)-4-chloro-4-pyridin-3-ylbutyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(4S)-4-chloro-4-pyridin-3-ylbutyl]-N-methylcarbamate is CN(CCC[C@H](Cl)c1cccnc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4S)-4-chloro-4-pyridin-3-ylbutyl]-N-methylcarbamate?
The InChIKey is IUSCNDXMUIGSQI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H23ClN2O2/c1-15(2,3)20-14(19)18(4)10-6-8-13(16)12-7-5-9-17-11-12/h5,7,9,11,13H,6,8,10H2,1-4H3/t13-/m0/s1.
What are the key properties of tert-butyl N-[(4S)-4-chloro-4-pyridin-3-ylbutyl]-N-methylcarbamate?
tert-butyl N-[(4S)-4-chloro-4-pyridin-3-ylbutyl]-N-methylcarbamate has a molecular weight of 298.81 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-4-chloro-4-pyridin-3-ylbutyl]-N-methylcarbamate is sourced from PubChem (CID 163661402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).