4-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid

C16H23NO3S — CID 106498542

IUPAC4-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(CN(Cc2ccsc2)C2CC2)CC1
InChIInChI=1S/C16H23NO3S/c18-15(19)13-3-6-16(20,7-4-13)11-17(14-1-2-14)9-12-5-8-21-10-12/h5,8,10,13-14,20H,1-4,6-7,9,11H2,(H,18,19)
InChIKeyADXMVLAWFSEQNA-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.72
Rot. Bonds6

About 4-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid

4-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 106498542) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 4-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID106498542
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name4-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(CN(Cc2ccsc2)C2CC2)CC1
InChIInChI=1S/C16H23NO3S/c18-15(19)13-3-6-16(20,7-4-13)11-17(14-1-2-14)9-12-5-8-21-10-12/h5,8,10,13-14,20H,1-4,6-7,9,11H2,(H,18,19)
InChIKeyADXMVLAWFSEQNA-UHFFFAOYSA-N
XLogP2.72
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 106498542) is 4-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid is O=C(O)C1CCC(O)(CN(Cc2ccsc2)C2CC2)CC1.
What is the InChIKey of 4-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is ADXMVLAWFSEQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c18-15(19)13-3-6-16(20,7-4-13)11-17(14-1-2-14)9-12-5-8-21-10-12/h5,8,10,13-14,20H,1-4,6-7,9,11H2,(H,18,19).
What are the key properties of 4-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 309.43 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 106498542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).