ethyl (3S)-1-(2-chloropyrimidin-4-yl)piperidine-3-carboxylate

C12H16ClN3O2 — CID 57326403

IUPACethyl (3S)-1-(2-chloropyrimidin-4-yl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2ccnc(Cl)n2)C1
InChIInChI=1S/C12H16ClN3O2/c1-2-18-11(17)9-4-3-7-16(8-9)10-5-6-14-12(13)15-10/h5-6,9H,2-4,7-8H2,1H3/t9-/m0/s1
InChIKeyDIUXQSBPDYQNLE-VIFPVBQESA-N
MW269.73 g/mol
LogP1.91
Rot. Bonds3

About ethyl (3S)-1-(2-chloropyrimidin-4-yl)piperidine-3-carboxylate

ethyl (3S)-1-(2-chloropyrimidin-4-yl)piperidine-3-carboxylate (PubChem CID 57326403) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is ethyl (3S)-1-(2-chloropyrimidin-4-yl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(2-chloropyrimidin-4-yl)piperidine-3-carboxylate
PubChem CID57326403
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Nameethyl (3S)-1-(2-chloropyrimidin-4-yl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2ccnc(Cl)n2)C1
InChIInChI=1S/C12H16ClN3O2/c1-2-18-11(17)9-4-3-7-16(8-9)10-5-6-14-12(13)15-10/h5-6,9H,2-4,7-8H2,1H3/t9-/m0/s1
InChIKeyDIUXQSBPDYQNLE-VIFPVBQESA-N
XLogP1.91
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(2-chloropyrimidin-4-yl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(2-chloropyrimidin-4-yl)piperidine-3-carboxylate (CID 57326403) is ethyl (3S)-1-(2-chloropyrimidin-4-yl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(2-chloropyrimidin-4-yl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(2-chloropyrimidin-4-yl)piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(c2ccnc(Cl)n2)C1.
What is the InChIKey of ethyl (3S)-1-(2-chloropyrimidin-4-yl)piperidine-3-carboxylate?
The InChIKey is DIUXQSBPDYQNLE-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16ClN3O2/c1-2-18-11(17)9-4-3-7-16(8-9)10-5-6-14-12(13)15-10/h5-6,9H,2-4,7-8H2,1H3/t9-/m0/s1.
What are the key properties of ethyl (3S)-1-(2-chloropyrimidin-4-yl)piperidine-3-carboxylate?
ethyl (3S)-1-(2-chloropyrimidin-4-yl)piperidine-3-carboxylate has a molecular weight of 269.73 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(2-chloropyrimidin-4-yl)piperidine-3-carboxylate is sourced from PubChem (CID 57326403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).