(E)-3-[(3S)-1-(2-chloropyrimidin-4-yl)piperidin-3-yl]prop-2-enoic acid

C12H14ClN3O2 — CID 156540839

IUPAC(E)-3-[(3S)-1-(2-chloropyrimidin-4-yl)piperidin-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/[C@@H]1CCCN(c2ccnc(Cl)n2)C1
InChIInChI=1S/C12H14ClN3O2/c13-12-14-6-5-10(15-12)16-7-1-2-9(8-16)3-4-11(17)18/h3-6,9H,1-2,7-8H2,(H,17,18)/b4-3+/t9-/m0/s1
InChIKeyPIQRORZPLQAWMN-NWALNABHSA-N
MW267.72 g/mol
LogP1.99
Rot. Bonds3

About (E)-3-[(3S)-1-(2-chloropyrimidin-4-yl)piperidin-3-yl]prop-2-enoic acid

(E)-3-[(3S)-1-(2-chloropyrimidin-4-yl)piperidin-3-yl]prop-2-enoic acid (PubChem CID 156540839) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is (E)-3-[(3S)-1-(2-chloropyrimidin-4-yl)piperidin-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(3S)-1-(2-chloropyrimidin-4-yl)piperidin-3-yl]prop-2-enoic acid
PubChem CID156540839
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name(E)-3-[(3S)-1-(2-chloropyrimidin-4-yl)piperidin-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/[C@@H]1CCCN(c2ccnc(Cl)n2)C1
InChIInChI=1S/C12H14ClN3O2/c13-12-14-6-5-10(15-12)16-7-1-2-9(8-16)3-4-11(17)18/h3-6,9H,1-2,7-8H2,(H,17,18)/b4-3+/t9-/m0/s1
InChIKeyPIQRORZPLQAWMN-NWALNABHSA-N
XLogP1.99
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2-chloropyrimidin-4-yl)piperidin-3-yl]ethanol
CID 103761496
2-chloro-4-(4-chloropiperidin-1-yl)pyrimidine
CID 142745770
but-2-enedioic acid;1-(2-chloropyrimidin-4-yl)-4-methylpiperidin-4-amine
CID 173318770
(3S)-1-(2-chloropyrimidin-4-yl)pyrrolidin-3-amine
CID 71643947
tert-butyl N-[[(3R)-1-(2-chloropyrimidin-4-yl)piperidin-3-yl]methyl]carbamate
CID 97174350
2-chloro-4-(2-methylpyrrolidin-1-yl)pyrimidine
CID 62342852
[1-(2-chloropyrimidin-4-yl)azetidin-3-yl]carbamic acid
CID 151158754
ethyl (3S)-1-(2-chloropyrimidin-4-yl)pyrrolidine-3-carboxylate
CID 129499368
2-[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]acetamide
CID 62341695
2-chloro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine
CID 22308329
2-chloro-4-[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]pyrimidine
CID 141444822
1-(2-chloropyrimidin-4-yl)-4-methyl-1,4-diazepane
CID 62343451

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(3S)-1-(2-chloropyrimidin-4-yl)piperidin-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[(3S)-1-(2-chloropyrimidin-4-yl)piperidin-3-yl]prop-2-enoic acid (CID 156540839) is (E)-3-[(3S)-1-(2-chloropyrimidin-4-yl)piperidin-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(3S)-1-(2-chloropyrimidin-4-yl)piperidin-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(3S)-1-(2-chloropyrimidin-4-yl)piperidin-3-yl]prop-2-enoic acid is O=C(O)/C=C/[C@@H]1CCCN(c2ccnc(Cl)n2)C1.
What is the InChIKey of (E)-3-[(3S)-1-(2-chloropyrimidin-4-yl)piperidin-3-yl]prop-2-enoic acid?
The InChIKey is PIQRORZPLQAWMN-NWALNABHSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c13-12-14-6-5-10(15-12)16-7-1-2-9(8-16)3-4-11(17)18/h3-6,9H,1-2,7-8H2,(H,17,18)/b4-3+/t9-/m0/s1.
What are the key properties of (E)-3-[(3S)-1-(2-chloropyrimidin-4-yl)piperidin-3-yl]prop-2-enoic acid?
(E)-3-[(3S)-1-(2-chloropyrimidin-4-yl)piperidin-3-yl]prop-2-enoic acid has a molecular weight of 267.72 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(3S)-1-(2-chloropyrimidin-4-yl)piperidin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 156540839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).