(3-hydroxypiperidin-4-yl)methyl 3-amino-5-chloro-2-methoxybenzoate

C14H19ClN2O4 — CID 141066769

IUPAC(3-hydroxypiperidin-4-yl)methyl 3-amino-5-chloro-2-methoxybenzoate
SMILESCOc1c(N)cc(Cl)cc1C(=O)OCC1CCNCC1O
InChIInChI=1S/C14H19ClN2O4/c1-20-13-10(4-9(15)5-11(13)16)14(19)21-7-8-2-3-17-6-12(8)18/h4-5,8,12,17-18H,2-3,6-7,16H2,1H3
InChIKeyOIKYYFWDCFYJNR-UHFFFAOYSA-N
MW314.77 g/mol
LogP1.06
Rot. Bonds4

About (3-hydroxypiperidin-4-yl)methyl 3-amino-5-chloro-2-methoxybenzoate

(3-hydroxypiperidin-4-yl)methyl 3-amino-5-chloro-2-methoxybenzoate (PubChem CID 141066769) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is (3-hydroxypiperidin-4-yl)methyl 3-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name(3-hydroxypiperidin-4-yl)methyl 3-amino-5-chloro-2-methoxybenzoate
PubChem CID141066769
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name(3-hydroxypiperidin-4-yl)methyl 3-amino-5-chloro-2-methoxybenzoate
SMILESCOc1c(N)cc(Cl)cc1C(=O)OCC1CCNCC1O
InChIInChI=1S/C14H19ClN2O4/c1-20-13-10(4-9(15)5-11(13)16)14(19)21-7-8-2-3-17-6-12(8)18/h4-5,8,12,17-18H,2-3,6-7,16H2,1H3
InChIKeyOIKYYFWDCFYJNR-UHFFFAOYSA-N
XLogP1.06
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxypiperidin-4-yl)methyl 3-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of (3-hydroxypiperidin-4-yl)methyl 3-amino-5-chloro-2-methoxybenzoate (CID 141066769) is (3-hydroxypiperidin-4-yl)methyl 3-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for (3-hydroxypiperidin-4-yl)methyl 3-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for (3-hydroxypiperidin-4-yl)methyl 3-amino-5-chloro-2-methoxybenzoate is COc1c(N)cc(Cl)cc1C(=O)OCC1CCNCC1O.
What is the InChIKey of (3-hydroxypiperidin-4-yl)methyl 3-amino-5-chloro-2-methoxybenzoate?
The InChIKey is OIKYYFWDCFYJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-20-13-10(4-9(15)5-11(13)16)14(19)21-7-8-2-3-17-6-12(8)18/h4-5,8,12,17-18H,2-3,6-7,16H2,1H3.
What are the key properties of (3-hydroxypiperidin-4-yl)methyl 3-amino-5-chloro-2-methoxybenzoate?
(3-hydroxypiperidin-4-yl)methyl 3-amino-5-chloro-2-methoxybenzoate has a molecular weight of 314.77 g/mol, XLogP of 1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxypiperidin-4-yl)methyl 3-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 141066769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).