1-[(3S,4R,5S)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-propan-2-ylurea

C13H23F2N3O3 — CID 125417382

IUPAC1-[(3S,4R,5S)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N[C@H]1CO[C@@H](CN2CCC(F)(F)C2)[C@@H]1O
InChIInChI=1S/C13H23F2N3O3/c1-8(2)16-12(20)17-9-6-21-10(11(9)19)5-18-4-3-13(14,15)7-18/h8-11,19H,3-7H2,1-2H3,(H2,16,17,20)/t9-,10-,11+/m0/s1
InChIKeyOTGZSHYAYYDWGH-GARJFASQSA-N
MW307.34 g/mol
LogP0.16
Rot. Bonds4

About 1-[(3S,4R,5S)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-propan-2-ylurea

1-[(3S,4R,5S)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-propan-2-ylurea (PubChem CID 125417382) has the molecular formula C13H23F2N3O3 and a molecular weight of 307.34 g/mol. Its IUPAC name is 1-[(3S,4R,5S)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(3S,4R,5S)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-propan-2-ylurea
PubChem CID125417382
Molecular FormulaC13H23F2N3O3
Molecular Weight307.34 g/mol
Exact Mass307.17
IUPAC Name1-[(3S,4R,5S)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N[C@H]1CO[C@@H](CN2CCC(F)(F)C2)[C@@H]1O
InChIInChI=1S/C13H23F2N3O3/c1-8(2)16-12(20)17-9-6-21-10(11(9)19)5-18-4-3-13(14,15)7-18/h8-11,19H,3-7H2,1-2H3,(H2,16,17,20)/t9-,10-,11+/m0/s1
InChIKeyOTGZSHYAYYDWGH-GARJFASQSA-N
XLogP0.16
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R,5S)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[(3S,4R,5S)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-propan-2-ylurea (CID 125417382) is 1-[(3S,4R,5S)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(3S,4R,5S)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(3S,4R,5S)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-propan-2-ylurea is CC(C)NC(=O)N[C@H]1CO[C@@H](CN2CCC(F)(F)C2)[C@@H]1O.
What is the InChIKey of 1-[(3S,4R,5S)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-propan-2-ylurea?
The InChIKey is OTGZSHYAYYDWGH-GARJFASQSA-N. The full InChI is InChI=1S/C13H23F2N3O3/c1-8(2)16-12(20)17-9-6-21-10(11(9)19)5-18-4-3-13(14,15)7-18/h8-11,19H,3-7H2,1-2H3,(H2,16,17,20)/t9-,10-,11+/m0/s1.
What are the key properties of 1-[(3S,4R,5S)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-propan-2-ylurea?
1-[(3S,4R,5S)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-propan-2-ylurea has a molecular weight of 307.34 g/mol, XLogP of 0.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R,5S)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-propan-2-ylurea is sourced from PubChem (CID 125417382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).