trans-[(2S)-1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] (1S,2S)-2-(furan-2-yl)cyclopropane-1-carboxylate

C15H15N3O4 — CID 97003878

IUPACtrans-[(2S)-1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] (1S,2S)-2-(furan-2-yl)cyclopropane-1-carboxylate
SMILESC[C@H](OC(=O)[C@H]1C[C@@H]1c1ccco1)C(=O)Nc1ncccn1
InChIInChI=1S/C15H15N3O4/c1-9(13(19)18-15-16-5-3-6-17-15)22-14(20)11-8-10(11)12-4-2-7-21-12/h2-7,9-11H,8H2,1H3,(H,16,17,18,19)/t9-,10-,11-/m0/s1
InChIKeyACNGKZDODPTSFF-DCAQKATOSA-N
MW301.30 g/mol
LogP1.74
Rot. Bonds5

About trans-[(2S)-1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] (1S,2S)-2-(furan-2-yl)cyclopropane-1-carboxylate

trans-[(2S)-1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] (1S,2S)-2-(furan-2-yl)cyclopropane-1-carboxylate (PubChem CID 97003878) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is trans-[(2S)-1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] (1S,2S)-2-(furan-2-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[(2S)-1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] (1S,2S)-2-(furan-2-yl)cyclopropane-1-carboxylate
PubChem CID97003878
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Nametrans-[(2S)-1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] (1S,2S)-2-(furan-2-yl)cyclopropane-1-carboxylate
SMILESC[C@H](OC(=O)[C@H]1C[C@@H]1c1ccco1)C(=O)Nc1ncccn1
InChIInChI=1S/C15H15N3O4/c1-9(13(19)18-15-16-5-3-6-17-15)22-14(20)11-8-10(11)12-4-2-7-21-12/h2-7,9-11H,8H2,1H3,(H,16,17,18,19)/t9-,10-,11-/m0/s1
InChIKeyACNGKZDODPTSFF-DCAQKATOSA-N
XLogP1.74
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-[(2S)-1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] (1S,2S)-2-(furan-2-yl)cyclopropane-1-carboxylate?
The IUPAC name of trans-[(2S)-1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] (1S,2S)-2-(furan-2-yl)cyclopropane-1-carboxylate (CID 97003878) is trans-[(2S)-1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] (1S,2S)-2-(furan-2-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-[(2S)-1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] (1S,2S)-2-(furan-2-yl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-[(2S)-1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] (1S,2S)-2-(furan-2-yl)cyclopropane-1-carboxylate is C[C@H](OC(=O)[C@H]1C[C@@H]1c1ccco1)C(=O)Nc1ncccn1.
What is the InChIKey of trans-[(2S)-1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] (1S,2S)-2-(furan-2-yl)cyclopropane-1-carboxylate?
The InChIKey is ACNGKZDODPTSFF-DCAQKATOSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-9(13(19)18-15-16-5-3-6-17-15)22-14(20)11-8-10(11)12-4-2-7-21-12/h2-7,9-11H,8H2,1H3,(H,16,17,18,19)/t9-,10-,11-/m0/s1.
What are the key properties of trans-[(2S)-1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] (1S,2S)-2-(furan-2-yl)cyclopropane-1-carboxylate?
trans-[(2S)-1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] (1S,2S)-2-(furan-2-yl)cyclopropane-1-carboxylate has a molecular weight of 301.30 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[(2S)-1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] (1S,2S)-2-(furan-2-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 97003878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).