tert-butyl-[(1S)-1-[5-chloro-3-(6-cyano-3-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]carbamic acid

C21H24ClN3O3 — CID 155025764

IUPACtert-butyl-[(1S)-1-[5-chloro-3-(6-cyano-3-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]carbamic acid
SMILESCOc1c([C@H](C)N(C(=O)O)C(C)(C)C)cc(Cl)c(C)c1-c1ccc(C#N)nc1
InChIInChI=1S/C21H24ClN3O3/c1-12-17(22)9-16(13(2)25(20(26)27)21(3,4)5)19(28-6)18(12)14-7-8-15(10-23)24-11-14/h7-9,11,13H,1-6H3,(H,26,27)/t13-/m0/s1
InChIKeyXYZUHCCZJYKQCB-ZDUSSCGKSA-N
MW401.89 g/mol
LogP5.43
Rot. Bonds4

About tert-butyl-[(1S)-1-[5-chloro-3-(6-cyano-3-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]carbamic acid

tert-butyl-[(1S)-1-[5-chloro-3-(6-cyano-3-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]carbamic acid (PubChem CID 155025764) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is tert-butyl-[(1S)-1-[5-chloro-3-(6-cyano-3-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1S)-1-[5-chloro-3-(6-cyano-3-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]carbamic acid
PubChem CID155025764
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Nametert-butyl-[(1S)-1-[5-chloro-3-(6-cyano-3-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]carbamic acid
SMILESCOc1c([C@H](C)N(C(=O)O)C(C)(C)C)cc(Cl)c(C)c1-c1ccc(C#N)nc1
InChIInChI=1S/C21H24ClN3O3/c1-12-17(22)9-16(13(2)25(20(26)27)21(3,4)5)19(28-6)18(12)14-7-8-15(10-23)24-11-14/h7-9,11,13H,1-6H3,(H,26,27)/t13-/m0/s1
InChIKeyXYZUHCCZJYKQCB-ZDUSSCGKSA-N
XLogP5.43
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.89
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S)-1-[5-chloro-3-(6-cyano-3-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[(1S)-1-[5-chloro-3-(6-cyano-3-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]carbamic acid (CID 155025764) is tert-butyl-[(1S)-1-[5-chloro-3-(6-cyano-3-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1S)-1-[5-chloro-3-(6-cyano-3-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1S)-1-[5-chloro-3-(6-cyano-3-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]carbamic acid is COc1c([C@H](C)N(C(=O)O)C(C)(C)C)cc(Cl)c(C)c1-c1ccc(C#N)nc1.
What is the InChIKey of tert-butyl-[(1S)-1-[5-chloro-3-(6-cyano-3-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]carbamic acid?
The InChIKey is XYZUHCCZJYKQCB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-12-17(22)9-16(13(2)25(20(26)27)21(3,4)5)19(28-6)18(12)14-7-8-15(10-23)24-11-14/h7-9,11,13H,1-6H3,(H,26,27)/t13-/m0/s1.
What are the key properties of tert-butyl-[(1S)-1-[5-chloro-3-(6-cyano-3-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]carbamic acid?
tert-butyl-[(1S)-1-[5-chloro-3-(6-cyano-3-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]carbamic acid has a molecular weight of 401.89 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S)-1-[5-chloro-3-(6-cyano-3-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]carbamic acid is sourced from PubChem (CID 155025764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).