ethyl 2-[4-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyrimidin-5-yl]acetate

C20H31N3O4 — CID 155499748

IUPACethyl 2-[4-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyrimidin-5-yl]acetate
SMILESCCOC(=O)Cc1cncnc1N1CCC2(CC1)C[C@H](O)CC(C(C)C)O2
InChIInChI=1S/C20H31N3O4/c1-4-26-18(25)9-15-12-21-13-22-19(15)23-7-5-20(6-8-23)11-16(24)10-17(27-20)14(2)3/h12-14,16-17,24H,4-11H2,1-3H3/t16-,17?/m1/s1
InChIKeyURMFIWKUTMYPKO-TZHYSIJRSA-N
MW377.49 g/mol
LogP2.12
Rot. Bonds5

About ethyl 2-[4-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyrimidin-5-yl]acetate

ethyl 2-[4-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyrimidin-5-yl]acetate (PubChem CID 155499748) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is ethyl 2-[4-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyrimidin-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyrimidin-5-yl]acetate
PubChem CID155499748
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Nameethyl 2-[4-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyrimidin-5-yl]acetate
SMILESCCOC(=O)Cc1cncnc1N1CCC2(CC1)C[C@H](O)CC(C(C)C)O2
InChIInChI=1S/C20H31N3O4/c1-4-26-18(25)9-15-12-21-13-22-19(15)23-7-5-20(6-8-23)11-16(24)10-17(27-20)14(2)3/h12-14,16-17,24H,4-11H2,1-3H3/t16-,17?/m1/s1
InChIKeyURMFIWKUTMYPKO-TZHYSIJRSA-N
XLogP2.12
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyrimidin-5-yl]acetate?
The IUPAC name of ethyl 2-[4-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyrimidin-5-yl]acetate (CID 155499748) is ethyl 2-[4-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyrimidin-5-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyrimidin-5-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyrimidin-5-yl]acetate is CCOC(=O)Cc1cncnc1N1CCC2(CC1)C[C@H](O)CC(C(C)C)O2.
What is the InChIKey of ethyl 2-[4-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyrimidin-5-yl]acetate?
The InChIKey is URMFIWKUTMYPKO-TZHYSIJRSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-4-26-18(25)9-15-12-21-13-22-19(15)23-7-5-20(6-8-23)11-16(24)10-17(27-20)14(2)3/h12-14,16-17,24H,4-11H2,1-3H3/t16-,17?/m1/s1.
What are the key properties of ethyl 2-[4-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyrimidin-5-yl]acetate?
ethyl 2-[4-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyrimidin-5-yl]acetate has a molecular weight of 377.49 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyrimidin-5-yl]acetate is sourced from PubChem (CID 155499748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).