(3R)-3-[2-[(2-methyl-1,3-benzoxazol-5-yl)amino]ethyl]piperazine-1-carboxylic acid

C15H20N4O3 — CID 68987824

IUPAC(3R)-3-[2-[(2-methyl-1,3-benzoxazol-5-yl)amino]ethyl]piperazine-1-carboxylic acid
SMILESCc1nc2cc(NCC[C@@H]3CN(C(=O)O)CCN3)ccc2o1
InChIInChI=1S/C15H20N4O3/c1-10-18-13-8-11(2-3-14(13)22-10)16-5-4-12-9-19(15(20)21)7-6-17-12/h2-3,8,12,16-17H,4-7,9H2,1H3,(H,20,21)/t12-/m1/s1
InChIKeyYAQRLWVPNLKUBB-GFCCVEGCSA-N
MW304.35 g/mol
LogP1.89
Rot. Bonds4

About (3R)-3-[2-[(2-methyl-1,3-benzoxazol-5-yl)amino]ethyl]piperazine-1-carboxylic acid

(3R)-3-[2-[(2-methyl-1,3-benzoxazol-5-yl)amino]ethyl]piperazine-1-carboxylic acid (PubChem CID 68987824) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is (3R)-3-[2-[(2-methyl-1,3-benzoxazol-5-yl)amino]ethyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[2-[(2-methyl-1,3-benzoxazol-5-yl)amino]ethyl]piperazine-1-carboxylic acid
PubChem CID68987824
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC Name(3R)-3-[2-[(2-methyl-1,3-benzoxazol-5-yl)amino]ethyl]piperazine-1-carboxylic acid
SMILESCc1nc2cc(NCC[C@@H]3CN(C(=O)O)CCN3)ccc2o1
InChIInChI=1S/C15H20N4O3/c1-10-18-13-8-11(2-3-14(13)22-10)16-5-4-12-9-19(15(20)21)7-6-17-12/h2-3,8,12,16-17H,4-7,9H2,1H3,(H,20,21)/t12-/m1/s1
InChIKeyYAQRLWVPNLKUBB-GFCCVEGCSA-N
XLogP1.89
TPSA90.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[(2-methyl-1,3-benzoxazol-5-yl)amino]ethyl]piperazine-1-carboxylic acid?
The IUPAC name of (3R)-3-[2-[(2-methyl-1,3-benzoxazol-5-yl)amino]ethyl]piperazine-1-carboxylic acid (CID 68987824) is (3R)-3-[2-[(2-methyl-1,3-benzoxazol-5-yl)amino]ethyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[2-[(2-methyl-1,3-benzoxazol-5-yl)amino]ethyl]piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[2-[(2-methyl-1,3-benzoxazol-5-yl)amino]ethyl]piperazine-1-carboxylic acid is Cc1nc2cc(NCC[C@@H]3CN(C(=O)O)CCN3)ccc2o1.
What is the InChIKey of (3R)-3-[2-[(2-methyl-1,3-benzoxazol-5-yl)amino]ethyl]piperazine-1-carboxylic acid?
The InChIKey is YAQRLWVPNLKUBB-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H20N4O3/c1-10-18-13-8-11(2-3-14(13)22-10)16-5-4-12-9-19(15(20)21)7-6-17-12/h2-3,8,12,16-17H,4-7,9H2,1H3,(H,20,21)/t12-/m1/s1.
What are the key properties of (3R)-3-[2-[(2-methyl-1,3-benzoxazol-5-yl)amino]ethyl]piperazine-1-carboxylic acid?
(3R)-3-[2-[(2-methyl-1,3-benzoxazol-5-yl)amino]ethyl]piperazine-1-carboxylic acid has a molecular weight of 304.35 g/mol, XLogP of 1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[(2-methyl-1,3-benzoxazol-5-yl)amino]ethyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68987824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).