[(3S,5R)-3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrrolidin-1-ylmethanone

C16H23N5O2 — CID 97371127

IUPAC[(3S,5R)-3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)N1CC[C@@]2(C[C@H](Nc3ncccn3)CO2)C1
InChIInChI=1S/C16H23N5O2/c22-15(20-7-1-2-8-20)21-9-4-16(12-21)10-13(11-23-16)19-14-17-5-3-6-18-14/h3,5-6,13H,1-2,4,7-12H2,(H,17,18,19)/t13-,16+/m0/s1
InChIKeyFNNNXCHUZKZACM-XJKSGUPXSA-N
MW317.39 g/mol
LogP1.34
Rot. Bonds2

About [(3S,5R)-3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrrolidin-1-ylmethanone

[(3S,5R)-3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrrolidin-1-ylmethanone (PubChem CID 97371127) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is [(3S,5R)-3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(3S,5R)-3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrrolidin-1-ylmethanone
PubChem CID97371127
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name[(3S,5R)-3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)N1CC[C@@]2(C[C@H](Nc3ncccn3)CO2)C1
InChIInChI=1S/C16H23N5O2/c22-15(20-7-1-2-8-20)21-9-4-16(12-21)10-13(11-23-16)19-14-17-5-3-6-18-14/h3,5-6,13H,1-2,4,7-12H2,(H,17,18,19)/t13-,16+/m0/s1
InChIKeyFNNNXCHUZKZACM-XJKSGUPXSA-N
XLogP1.34
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone
CID 131646415
furan-2-yl-[(3R,5R)-3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97371695
(2-methylfuran-3-yl)-[(3R,5S)-3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 97486314
(2-methylfuran-3-yl)-[(3S,5S)-3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 97486309
N,N-dimethyl-3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid
CID 155840866
[(3R,5S)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrrolidin-1-ylmethanone
CID 97420069
[(3S,5S)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrrolidin-1-ylmethanone
CID 97419892
(3R,5R)-7-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98778009
(1-fluorocyclobutyl)-[3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 131685195
(2-methylfuran-3-yl)-[3-(pyrimidin-2-ylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 131663568
(1-fluorocyclobutyl)-[3-(pyridin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 131686187
(3S,5R)-N-cyclopropyl-3-(pyridin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonane-7-carboxamide
CID 97486079

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(3S,5R)-3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrrolidin-1-ylmethanone (CID 97371127) is [(3S,5R)-3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(3S,5R)-3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(3S,5R)-3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrrolidin-1-ylmethanone is O=C(N1CCCC1)N1CC[C@@]2(C[C@H](Nc3ncccn3)CO2)C1.
What is the InChIKey of [(3S,5R)-3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is FNNNXCHUZKZACM-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H23N5O2/c22-15(20-7-1-2-8-20)21-9-4-16(12-21)10-13(11-23-16)19-14-17-5-3-6-18-14/h3,5-6,13H,1-2,4,7-12H2,(H,17,18,19)/t13-,16+/m0/s1.
What are the key properties of [(3S,5R)-3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrrolidin-1-ylmethanone?
[(3S,5R)-3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 317.39 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 97371127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).