tert-butyl N-[1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]carbamate

C16H24FN3O3 — CID 137450350

IUPACtert-butyl N-[1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccn([C@H]2CCN(CCF)C2)c1=O
InChIInChI=1S/C16H24FN3O3/c1-16(2,3)23-15(22)18-13-5-4-8-20(14(13)21)12-6-9-19(11-12)10-7-17/h4-5,8,12H,6-7,9-11H2,1-3H3,(H,18,22)/t12-/m0/s1
InChIKeyPBTZWDORPXFORO-LBPRGKRZSA-N
MW325.38 g/mol
LogP2.41
Rot. Bonds4

About tert-butyl N-[1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]carbamate

tert-butyl N-[1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]carbamate (PubChem CID 137450350) has the molecular formula C16H24FN3O3 and a molecular weight of 325.38 g/mol. Its IUPAC name is tert-butyl N-[1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]carbamate
PubChem CID137450350
Molecular FormulaC16H24FN3O3
Molecular Weight325.38 g/mol
Exact Mass325.18
IUPAC Nametert-butyl N-[1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccn([C@H]2CCN(CCF)C2)c1=O
InChIInChI=1S/C16H24FN3O3/c1-16(2,3)23-15(22)18-13-5-4-8-20(14(13)21)12-6-9-19(11-12)10-7-17/h4-5,8,12H,6-7,9-11H2,1-3H3,(H,18,22)/t12-/m0/s1
InChIKeyPBTZWDORPXFORO-LBPRGKRZSA-N
XLogP2.41
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]carbamate (CID 137450350) is tert-butyl N-[1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cccn([C@H]2CCN(CCF)C2)c1=O.
What is the InChIKey of tert-butyl N-[1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]carbamate?
The InChIKey is PBTZWDORPXFORO-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H24FN3O3/c1-16(2,3)23-15(22)18-13-5-4-8-20(14(13)21)12-6-9-19(11-12)10-7-17/h4-5,8,12H,6-7,9-11H2,1-3H3,(H,18,22)/t12-/m0/s1.
What are the key properties of tert-butyl N-[1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]carbamate?
tert-butyl N-[1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]carbamate has a molecular weight of 325.38 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]carbamate is sourced from PubChem (CID 137450350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).