ethyl 2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]propanoate

C15H21ClFN3O3 — CID 88548670

IUPACethyl 2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]propanoate
SMILESCCOC(=O)C(C)[C@@]1(O)CCC[C@H](Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C15H21ClFN3O3/c1-3-23-13(21)9(2)15(22)6-4-5-10(7-15)19-12-11(17)8-18-14(16)20-12/h8-10,22H,3-7H2,1-2H3,(H,18,19,20)/t9?,10-,15+/m0/s1
InChIKeyIKUNNUXFCXYVKK-PHTLISSDSA-N
MW345.80 g/mol
LogP2.55
Rot. Bonds5

About ethyl 2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]propanoate

ethyl 2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]propanoate (PubChem CID 88548670) has the molecular formula C15H21ClFN3O3 and a molecular weight of 345.80 g/mol. Its IUPAC name is ethyl 2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]propanoate
PubChem CID88548670
Molecular FormulaC15H21ClFN3O3
Molecular Weight345.80 g/mol
Exact Mass345.13
IUPAC Nameethyl 2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]propanoate
SMILESCCOC(=O)C(C)[C@@]1(O)CCC[C@H](Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C15H21ClFN3O3/c1-3-23-13(21)9(2)15(22)6-4-5-10(7-15)19-12-11(17)8-18-14(16)20-12/h8-10,22H,3-7H2,1-2H3,(H,18,19,20)/t9?,10-,15+/m0/s1
InChIKeyIKUNNUXFCXYVKK-PHTLISSDSA-N
XLogP2.55
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.80
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]propanoate?
The IUPAC name of ethyl 2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]propanoate (CID 88548670) is ethyl 2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]propanoate.
What is the SMILES notation for ethyl 2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]propanoate?
The canonical SMILES for ethyl 2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]propanoate is CCOC(=O)C(C)[C@@]1(O)CCC[C@H](Nc2nc(Cl)ncc2F)C1.
What is the InChIKey of ethyl 2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]propanoate?
The InChIKey is IKUNNUXFCXYVKK-PHTLISSDSA-N. The full InChI is InChI=1S/C15H21ClFN3O3/c1-3-23-13(21)9(2)15(22)6-4-5-10(7-15)19-12-11(17)8-18-14(16)20-12/h8-10,22H,3-7H2,1-2H3,(H,18,19,20)/t9?,10-,15+/m0/s1.
What are the key properties of ethyl 2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]propanoate?
ethyl 2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]propanoate has a molecular weight of 345.80 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]propanoate is sourced from PubChem (CID 88548670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).