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

C17H27FN2OS — CID 128990772

IUPACN-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxycyclohexan-1-amine
SMILESCOC1CCC(NC[C@@H]2C[C@H](F)CN2Cc2cccs2)CC1
InChIInChI=1S/C17H27FN2OS/c1-21-16-6-4-14(5-7-16)19-10-15-9-13(18)11-20(15)12-17-3-2-8-22-17/h2-3,8,13-16,19H,4-7,9-12H2,1H3/t13-,14?,15-,16?/m0/s1
InChIKeyNYPGQQLOZCWZBC-UIDBIOKJSA-N
MW326.48 g/mol
LogP3.21
Rot. Bonds6

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

N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxycyclohexan-1-amine (PubChem CID 128990772) has the molecular formula C17H27FN2OS and a molecular weight of 326.48 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxycyclohexan-1-amine.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxycyclohexan-1-amine
PubChem CID128990772
Molecular FormulaC17H27FN2OS
Molecular Weight326.48 g/mol
Exact Mass326.18
IUPAC NameN-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxycyclohexan-1-amine
SMILESCOC1CCC(NC[C@@H]2C[C@H](F)CN2Cc2cccs2)CC1
InChIInChI=1S/C17H27FN2OS/c1-21-16-6-4-14(5-7-16)19-10-15-9-13(18)11-20(15)12-17-3-2-8-22-17/h2-3,8,13-16,19H,4-7,9-12H2,1H3/t13-,14?,15-,16?/m0/s1
InChIKeyNYPGQQLOZCWZBC-UIDBIOKJSA-N
XLogP3.21
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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]-4-methoxycyclohexan-1-amine?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxycyclohexan-1-amine (CID 128990772) is N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxycyclohexan-1-amine.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxycyclohexan-1-amine?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxycyclohexan-1-amine is COC1CCC(NC[C@@H]2C[C@H](F)CN2Cc2cccs2)CC1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxycyclohexan-1-amine?
The InChIKey is NYPGQQLOZCWZBC-UIDBIOKJSA-N. The full InChI is InChI=1S/C17H27FN2OS/c1-21-16-6-4-14(5-7-16)19-10-15-9-13(18)11-20(15)12-17-3-2-8-22-17/h2-3,8,13-16,19H,4-7,9-12H2,1H3/t13-,14?,15-,16?/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxycyclohexan-1-amine?
N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxycyclohexan-1-amine has a molecular weight of 326.48 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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]-4-methoxycyclohexan-1-amine is sourced from PubChem (CID 128990772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).