tert-butyl-[[1-[[6-chloro-5-(4-methoxyphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]methyl]carbamic acid

C22H27ClN2O4 — CID 87572085

IUPACtert-butyl-[[1-[[6-chloro-5-(4-methoxyphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]methyl]carbamic acid
SMILESCOc1ccc(-c2cc(OCC3(CN(C(=O)O)C(C)(C)C)CC3)cnc2Cl)cc1
InChIInChI=1S/C22H27ClN2O4/c1-21(2,3)25(20(26)27)13-22(9-10-22)14-29-17-11-18(19(23)24-12-17)15-5-7-16(28-4)8-6-15/h5-8,11-12H,9-10,13-14H2,1-4H3,(H,26,27)
InChIKeyLPYIUFPAESGXSW-UHFFFAOYSA-N
MW418.92 g/mol
LogP5.35
Rot. Bonds7

About tert-butyl-[[1-[[6-chloro-5-(4-methoxyphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]methyl]carbamic acid

tert-butyl-[[1-[[6-chloro-5-(4-methoxyphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]methyl]carbamic acid (PubChem CID 87572085) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is tert-butyl-[[1-[[6-chloro-5-(4-methoxyphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[1-[[6-chloro-5-(4-methoxyphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]methyl]carbamic acid
PubChem CID87572085
Molecular FormulaC22H27ClN2O4
Molecular Weight418.92 g/mol
Exact Mass418.17
IUPAC Nametert-butyl-[[1-[[6-chloro-5-(4-methoxyphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]methyl]carbamic acid
SMILESCOc1ccc(-c2cc(OCC3(CN(C(=O)O)C(C)(C)C)CC3)cnc2Cl)cc1
InChIInChI=1S/C22H27ClN2O4/c1-21(2,3)25(20(26)27)13-22(9-10-22)14-29-17-11-18(19(23)24-12-17)15-5-7-16(28-4)8-6-15/h5-8,11-12H,9-10,13-14H2,1-4H3,(H,26,27)
InChIKeyLPYIUFPAESGXSW-UHFFFAOYSA-N
XLogP5.35
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.92
LogP ≤ 55.35
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[1-[[6-chloro-5-(4-methoxyphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[1-[[6-chloro-5-(4-methoxyphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]methyl]carbamic acid (CID 87572085) is tert-butyl-[[1-[[6-chloro-5-(4-methoxyphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[1-[[6-chloro-5-(4-methoxyphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[1-[[6-chloro-5-(4-methoxyphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]methyl]carbamic acid is COc1ccc(-c2cc(OCC3(CN(C(=O)O)C(C)(C)C)CC3)cnc2Cl)cc1.
What is the InChIKey of tert-butyl-[[1-[[6-chloro-5-(4-methoxyphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]methyl]carbamic acid?
The InChIKey is LPYIUFPAESGXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4/c1-21(2,3)25(20(26)27)13-22(9-10-22)14-29-17-11-18(19(23)24-12-17)15-5-7-16(28-4)8-6-15/h5-8,11-12H,9-10,13-14H2,1-4H3,(H,26,27).
What are the key properties of tert-butyl-[[1-[[6-chloro-5-(4-methoxyphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]methyl]carbamic acid?
tert-butyl-[[1-[[6-chloro-5-(4-methoxyphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]methyl]carbamic acid has a molecular weight of 418.92 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[1-[[6-chloro-5-(4-methoxyphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]methyl]carbamic acid is sourced from PubChem (CID 87572085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).