4-[(1S,2R)-2-[2-[[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]ethyl]cyclopropyl]piperidine-1-carboxylic acid

C16H22N8O2 — CID 118387905

IUPAC4-[(1S,2R)-2-[2-[[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]ethyl]cyclopropyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC([C@H]2C[C@@H]2CCNc2ncc(-n3cnnn3)cn2)CC1
InChIInChI=1S/C16H22N8O2/c25-16(26)23-5-2-11(3-6-23)14-7-12(14)1-4-17-15-18-8-13(9-19-15)24-10-20-21-22-24/h8-12,14H,1-7H2,(H,25,26)(H,17,18,19)/t12-,14+/m0/s1
InChIKeyXYNGTYYPZVDNMK-GXTWGEPZSA-N
MW358.41 g/mol
LogP1.28
Rot. Bonds6

About 4-[(1S,2R)-2-[2-[[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]ethyl]cyclopropyl]piperidine-1-carboxylic acid

4-[(1S,2R)-2-[2-[[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]ethyl]cyclopropyl]piperidine-1-carboxylic acid (PubChem CID 118387905) has the molecular formula C16H22N8O2 and a molecular weight of 358.41 g/mol. Its IUPAC name is 4-[(1S,2R)-2-[2-[[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]ethyl]cyclopropyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1S,2R)-2-[2-[[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]ethyl]cyclopropyl]piperidine-1-carboxylic acid
PubChem CID118387905
Molecular FormulaC16H22N8O2
Molecular Weight358.41 g/mol
Exact Mass358.19
IUPAC Name4-[(1S,2R)-2-[2-[[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]ethyl]cyclopropyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC([C@H]2C[C@@H]2CCNc2ncc(-n3cnnn3)cn2)CC1
InChIInChI=1S/C16H22N8O2/c25-16(26)23-5-2-11(3-6-23)14-7-12(14)1-4-17-15-18-8-13(9-19-15)24-10-20-21-22-24/h8-12,14H,1-7H2,(H,25,26)(H,17,18,19)/t12-,14+/m0/s1
InChIKeyXYNGTYYPZVDNMK-GXTWGEPZSA-N
XLogP1.28
TPSA121.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-2-[2-[[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]ethyl]cyclopropyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(1S,2R)-2-[2-[[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]ethyl]cyclopropyl]piperidine-1-carboxylic acid (CID 118387905) is 4-[(1S,2R)-2-[2-[[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]ethyl]cyclopropyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(1S,2R)-2-[2-[[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]ethyl]cyclopropyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(1S,2R)-2-[2-[[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]ethyl]cyclopropyl]piperidine-1-carboxylic acid is O=C(O)N1CCC([C@H]2C[C@@H]2CCNc2ncc(-n3cnnn3)cn2)CC1.
What is the InChIKey of 4-[(1S,2R)-2-[2-[[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]ethyl]cyclopropyl]piperidine-1-carboxylic acid?
The InChIKey is XYNGTYYPZVDNMK-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H22N8O2/c25-16(26)23-5-2-11(3-6-23)14-7-12(14)1-4-17-15-18-8-13(9-19-15)24-10-20-21-22-24/h8-12,14H,1-7H2,(H,25,26)(H,17,18,19)/t12-,14+/m0/s1.
What are the key properties of 4-[(1S,2R)-2-[2-[[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]ethyl]cyclopropyl]piperidine-1-carboxylic acid?
4-[(1S,2R)-2-[2-[[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]ethyl]cyclopropyl]piperidine-1-carboxylic acid has a molecular weight of 358.41 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-2-[2-[[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]ethyl]cyclopropyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 118387905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).