propyl N-[[(2S,4S)-1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl]carbamate

C15H22ClFN4O3 — CID 70780996

IUPACpropyl N-[[(2S,4S)-1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl]carbamate
SMILESCCCOC(=O)NC[C@@H]1C[C@H](F)CN1C(=O)CCn1cc(Cl)cn1
InChIInChI=1S/C15H22ClFN4O3/c1-2-5-24-15(23)18-8-13-6-12(17)10-21(13)14(22)3-4-20-9-11(16)7-19-20/h7,9,12-13H,2-6,8,10H2,1H3,(H,18,23)/t12-,13-/m0/s1
InChIKeyXQAJUVYRLAQUFD-STQMWFEESA-N
MW360.82 g/mol
LogP2.00
Rot. Bonds7

About propyl N-[[(2S,4S)-1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl]carbamate

propyl N-[[(2S,4S)-1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl]carbamate (PubChem CID 70780996) has the molecular formula C15H22ClFN4O3 and a molecular weight of 360.82 g/mol. Its IUPAC name is propyl N-[[(2S,4S)-1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Namepropyl N-[[(2S,4S)-1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl]carbamate
PubChem CID70780996
Molecular FormulaC15H22ClFN4O3
Molecular Weight360.82 g/mol
Exact Mass360.14
IUPAC Namepropyl N-[[(2S,4S)-1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl]carbamate
SMILESCCCOC(=O)NC[C@@H]1C[C@H](F)CN1C(=O)CCn1cc(Cl)cn1
InChIInChI=1S/C15H22ClFN4O3/c1-2-5-24-15(23)18-8-13-6-12(17)10-21(13)14(22)3-4-20-9-11(16)7-19-20/h7,9,12-13H,2-6,8,10H2,1H3,(H,18,23)/t12-,13-/m0/s1
InChIKeyXQAJUVYRLAQUFD-STQMWFEESA-N
XLogP2.00
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propyl N-[[(2S,4S)-1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl]carbamate?
The IUPAC name of propyl N-[[(2S,4S)-1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl]carbamate (CID 70780996) is propyl N-[[(2S,4S)-1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl]carbamate.
What is the SMILES notation for propyl N-[[(2S,4S)-1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl]carbamate?
The canonical SMILES for propyl N-[[(2S,4S)-1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl]carbamate is CCCOC(=O)NC[C@@H]1C[C@H](F)CN1C(=O)CCn1cc(Cl)cn1.
What is the InChIKey of propyl N-[[(2S,4S)-1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl]carbamate?
The InChIKey is XQAJUVYRLAQUFD-STQMWFEESA-N. The full InChI is InChI=1S/C15H22ClFN4O3/c1-2-5-24-15(23)18-8-13-6-12(17)10-21(13)14(22)3-4-20-9-11(16)7-19-20/h7,9,12-13H,2-6,8,10H2,1H3,(H,18,23)/t12-,13-/m0/s1.
What are the key properties of propyl N-[[(2S,4S)-1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl]carbamate?
propyl N-[[(2S,4S)-1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl]carbamate has a molecular weight of 360.82 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-[[(2S,4S)-1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 70780996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).