[(3S,4S)-1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid

C16H19FN4O4 — CID 68816839

IUPAC[(3S,4S)-1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid
SMILESO=C(O)NC[C@H]1CN(CCn2c(=O)ccc3ncc(F)cc32)C[C@H]1O
InChIInChI=1S/C16H19FN4O4/c17-11-5-13-12(18-7-11)1-2-15(23)21(13)4-3-20-8-10(14(22)9-20)6-19-16(24)25/h1-2,5,7,10,14,19,22H,3-4,6,8-9H2,(H,24,25)/t10-,14+/m0/s1
InChIKeyCCDNSPLPAQHGIQ-IINYFYTJSA-N
MW350.35 g/mol
LogP0.10
Rot. Bonds5

About [(3S,4S)-1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid

[(3S,4S)-1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid (PubChem CID 68816839) has the molecular formula C16H19FN4O4 and a molecular weight of 350.35 g/mol. Its IUPAC name is [(3S,4S)-1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid.

Molecular Properties

Compound Name[(3S,4S)-1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid
PubChem CID68816839
Molecular FormulaC16H19FN4O4
Molecular Weight350.35 g/mol
Exact Mass350.14
IUPAC Name[(3S,4S)-1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid
SMILESO=C(O)NC[C@H]1CN(CCn2c(=O)ccc3ncc(F)cc32)C[C@H]1O
InChIInChI=1S/C16H19FN4O4/c17-11-5-13-12(18-7-11)1-2-15(23)21(13)4-3-20-8-10(14(22)9-20)6-19-16(24)25/h1-2,5,7,10,14,19,22H,3-4,6,8-9H2,(H,24,25)/t10-,14+/m0/s1
InChIKeyCCDNSPLPAQHGIQ-IINYFYTJSA-N
XLogP0.10
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid?
The IUPAC name of [(3S,4S)-1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid (CID 68816839) is [(3S,4S)-1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid.
What is the SMILES notation for [(3S,4S)-1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid?
The canonical SMILES for [(3S,4S)-1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid is O=C(O)NC[C@H]1CN(CCn2c(=O)ccc3ncc(F)cc32)C[C@H]1O.
What is the InChIKey of [(3S,4S)-1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid?
The InChIKey is CCDNSPLPAQHGIQ-IINYFYTJSA-N. The full InChI is InChI=1S/C16H19FN4O4/c17-11-5-13-12(18-7-11)1-2-15(23)21(13)4-3-20-8-10(14(22)9-20)6-19-16(24)25/h1-2,5,7,10,14,19,22H,3-4,6,8-9H2,(H,24,25)/t10-,14+/m0/s1.
What are the key properties of [(3S,4S)-1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid?
[(3S,4S)-1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid has a molecular weight of 350.35 g/mol, XLogP of 0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid is sourced from PubChem (CID 68816839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).