(3S,5R)-5-(cyclopropylcarbamoyl)-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylic acid

C14H17FN4O3 — CID 56913635

IUPAC(3S,5R)-5-(cyclopropylcarbamoyl)-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](C(=O)NC2CC2)CN(c2ncc(F)cn2)C1
InChIInChI=1S/C14H17FN4O3/c15-10-4-16-14(17-5-10)19-6-8(3-9(7-19)13(21)22)12(20)18-11-1-2-11/h4-5,8-9,11H,1-3,6-7H2,(H,18,20)(H,21,22)/t8-,9+/m1/s1
InChIKeyBTBXZCZPTCUNTD-BDAKNGLRSA-N
MW308.31 g/mol
LogP0.42
Rot. Bonds4

About (3S,5R)-5-(cyclopropylcarbamoyl)-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylic acid

(3S,5R)-5-(cyclopropylcarbamoyl)-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylic acid (PubChem CID 56913635) has the molecular formula C14H17FN4O3 and a molecular weight of 308.31 g/mol. Its IUPAC name is (3S,5R)-5-(cyclopropylcarbamoyl)-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5R)-5-(cyclopropylcarbamoyl)-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylic acid
PubChem CID56913635
Molecular FormulaC14H17FN4O3
Molecular Weight308.31 g/mol
Exact Mass308.13
IUPAC Name(3S,5R)-5-(cyclopropylcarbamoyl)-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](C(=O)NC2CC2)CN(c2ncc(F)cn2)C1
InChIInChI=1S/C14H17FN4O3/c15-10-4-16-14(17-5-10)19-6-8(3-9(7-19)13(21)22)12(20)18-11-1-2-11/h4-5,8-9,11H,1-3,6-7H2,(H,18,20)(H,21,22)/t8-,9+/m1/s1
InChIKeyBTBXZCZPTCUNTD-BDAKNGLRSA-N
XLogP0.42
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-(cyclopropylcarbamoyl)-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylic acid?
The IUPAC name of (3S,5R)-5-(cyclopropylcarbamoyl)-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylic acid (CID 56913635) is (3S,5R)-5-(cyclopropylcarbamoyl)-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,5R)-5-(cyclopropylcarbamoyl)-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S,5R)-5-(cyclopropylcarbamoyl)-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylic acid is O=C(O)[C@H]1C[C@@H](C(=O)NC2CC2)CN(c2ncc(F)cn2)C1.
What is the InChIKey of (3S,5R)-5-(cyclopropylcarbamoyl)-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylic acid?
The InChIKey is BTBXZCZPTCUNTD-BDAKNGLRSA-N. The full InChI is InChI=1S/C14H17FN4O3/c15-10-4-16-14(17-5-10)19-6-8(3-9(7-19)13(21)22)12(20)18-11-1-2-11/h4-5,8-9,11H,1-3,6-7H2,(H,18,20)(H,21,22)/t8-,9+/m1/s1.
What are the key properties of (3S,5R)-5-(cyclopropylcarbamoyl)-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylic acid?
(3S,5R)-5-(cyclopropylcarbamoyl)-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylic acid has a molecular weight of 308.31 g/mol, XLogP of 0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-(cyclopropylcarbamoyl)-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 56913635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).