N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-(tetrazol-1-yl)acetamide

C13H17FN6OS — CID 128991591

IUPACN-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-(tetrazol-1-yl)acetamide
SMILESO=C(Cn1cnnn1)NC[C@@H]1C[C@H](F)CN1Cc1cccs1
InChIInChI=1S/C13H17FN6OS/c14-10-4-11(19(6-10)7-12-2-1-3-22-12)5-15-13(21)8-20-9-16-17-18-20/h1-3,9-11H,4-8H2,(H,15,21)/t10-,11-/m0/s1
InChIKeyDDVRMSPBXWFCOD-QWRGUYRKSA-N
MW324.39 g/mol
LogP0.46
Rot. Bonds6

About N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-(tetrazol-1-yl)acetamide

N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-(tetrazol-1-yl)acetamide (PubChem CID 128991591) has the molecular formula C13H17FN6OS and a molecular weight of 324.39 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-(tetrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-(tetrazol-1-yl)acetamide
PubChem CID128991591
Molecular FormulaC13H17FN6OS
Molecular Weight324.39 g/mol
Exact Mass324.12
IUPAC NameN-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-(tetrazol-1-yl)acetamide
SMILESO=C(Cn1cnnn1)NC[C@@H]1C[C@H](F)CN1Cc1cccs1
InChIInChI=1S/C13H17FN6OS/c14-10-4-11(19(6-10)7-12-2-1-3-22-12)5-15-13(21)8-20-9-16-17-18-20/h1-3,9-11H,4-8H2,(H,15,21)/t10-,11-/m0/s1
InChIKeyDDVRMSPBXWFCOD-QWRGUYRKSA-N
XLogP0.46
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-(tetrazol-1-yl)acetamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-(tetrazol-1-yl)acetamide (CID 128991591) is N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-(tetrazol-1-yl)acetamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-(tetrazol-1-yl)acetamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-(tetrazol-1-yl)acetamide is O=C(Cn1cnnn1)NC[C@@H]1C[C@H](F)CN1Cc1cccs1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-(tetrazol-1-yl)acetamide?
The InChIKey is DDVRMSPBXWFCOD-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H17FN6OS/c14-10-4-11(19(6-10)7-12-2-1-3-22-12)5-15-13(21)8-20-9-16-17-18-20/h1-3,9-11H,4-8H2,(H,15,21)/t10-,11-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-(tetrazol-1-yl)acetamide?
N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-(tetrazol-1-yl)acetamide has a molecular weight of 324.39 g/mol, XLogP of 0.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-(tetrazol-1-yl)acetamide is sourced from PubChem (CID 128991591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).