2-[(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]acetic acid

C14H19FN4O3 — CID 124521973

IUPAC2-[(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]acetic acid
SMILESO=C(O)CN1CCC[C@@]2(C[C@H](Nc3ncc(F)cn3)CO2)C1
InChIInChI=1S/C14H19FN4O3/c15-10-5-16-13(17-6-10)18-11-4-14(22-8-11)2-1-3-19(9-14)7-12(20)21/h5-6,11H,1-4,7-9H2,(H,20,21)(H,16,17,18)/t11-,14+/m0/s1
InChIKeyOWZLOSMBRUCEMQ-SMDDNHRTSA-N
MW310.33 g/mol
LogP0.74
Rot. Bonds4

About 2-[(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]acetic acid

2-[(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]acetic acid (PubChem CID 124521973) has the molecular formula C14H19FN4O3 and a molecular weight of 310.33 g/mol. Its IUPAC name is 2-[(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]acetic acid
PubChem CID124521973
Molecular FormulaC14H19FN4O3
Molecular Weight310.33 g/mol
Exact Mass310.14
IUPAC Name2-[(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]acetic acid
SMILESO=C(O)CN1CCC[C@@]2(C[C@H](Nc3ncc(F)cn3)CO2)C1
InChIInChI=1S/C14H19FN4O3/c15-10-5-16-13(17-6-10)18-11-4-14(22-8-11)2-1-3-19(9-14)7-12(20)21/h5-6,11H,1-4,7-9H2,(H,20,21)(H,16,17,18)/t11-,14+/m0/s1
InChIKeyOWZLOSMBRUCEMQ-SMDDNHRTSA-N
XLogP0.74
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

N-(5-fluoropyrimidin-2-yl)-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131659823
N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131660511
2-[3-(5-Fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-9-yl]acetic acid
CID 134689498
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371832
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371833
(3R,5R)-9-(cyclopropylmethyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371846
(3S,5R)-9-(cyclopropylmethyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371847
(3R,5S)-9-(cyclopropylmethyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371848
(3S,5S)-9-(cyclopropylmethyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371849
(3R,5R)-N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371850
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371851
(3R,5S)-N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371852

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]acetic acid?
The IUPAC name of 2-[(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]acetic acid (CID 124521973) is 2-[(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]acetic acid.
What is the SMILES notation for 2-[(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]acetic acid?
The canonical SMILES for 2-[(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]acetic acid is O=C(O)CN1CCC[C@@]2(C[C@H](Nc3ncc(F)cn3)CO2)C1.
What is the InChIKey of 2-[(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]acetic acid?
The InChIKey is OWZLOSMBRUCEMQ-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H19FN4O3/c15-10-5-16-13(17-6-10)18-11-4-14(22-8-11)2-1-3-19(9-14)7-12(20)21/h5-6,11H,1-4,7-9H2,(H,20,21)(H,16,17,18)/t11-,14+/m0/s1.
What are the key properties of 2-[(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]acetic acid?
2-[(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]acetic acid has a molecular weight of 310.33 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]acetic acid is sourced from PubChem (CID 124521973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).