methyl 2-[5-[[(1-hydroxycycloheptyl)methylamino]methyl]thiophen-2-yl]acetate

C16H25NO3S — CID 82887983

IUPACmethyl 2-[5-[[(1-hydroxycycloheptyl)methylamino]methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNCC2(O)CCCCCC2)s1
InChIInChI=1S/C16H25NO3S/c1-20-15(18)10-13-6-7-14(21-13)11-17-12-16(19)8-4-2-3-5-9-16/h6-7,17,19H,2-5,8-12H2,1H3
InChIKeyKGTNDHPDYUUKIF-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.64
Rot. Bonds6

About methyl 2-[5-[[(1-hydroxycycloheptyl)methylamino]methyl]thiophen-2-yl]acetate

methyl 2-[5-[[(1-hydroxycycloheptyl)methylamino]methyl]thiophen-2-yl]acetate (PubChem CID 82887983) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is methyl 2-[5-[[(1-hydroxycycloheptyl)methylamino]methyl]thiophen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[[(1-hydroxycycloheptyl)methylamino]methyl]thiophen-2-yl]acetate
PubChem CID82887983
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Namemethyl 2-[5-[[(1-hydroxycycloheptyl)methylamino]methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNCC2(O)CCCCCC2)s1
InChIInChI=1S/C16H25NO3S/c1-20-15(18)10-13-6-7-14(21-13)11-17-12-16(19)8-4-2-3-5-9-16/h6-7,17,19H,2-5,8-12H2,1H3
InChIKeyKGTNDHPDYUUKIF-UHFFFAOYSA-N
XLogP2.64
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[5-[[(1-hydroxycycloheptyl)methylamino]methyl]thiophen-2-yl]acetate with MolForge

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Related Compounds

methyl 2-[5-[[(3-methoxyoxolan-3-yl)methylamino]methyl]thiophen-2-yl]acetate
CID 104721681
2-[5-[[(4-hydroxyoxan-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 82886529
methyl 2-[5-[[(5-methylthiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetate
CID 82894584
methyl 2-[5-[(cyclohexylamino)methyl]thiophen-2-yl]acetate
CID 82894760
methyl 2-[5-[(2-piperidin-1-ylpropylamino)methyl]thiophen-2-yl]acetate
CID 82887589
methyl 2-[5-[(3-piperidin-1-ylpropylamino)methyl]thiophen-2-yl]acetate
CID 82886497
methyl 2-[5-[[[(2S)-2-hydroxypropyl]amino]methyl]thiophen-2-yl]acetate
CID 103923824
methyl 2-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]thiophen-2-yl]acetate
CID 82894526
methyl 2-[5-[(2-acetamidoethylamino)methyl]thiophen-2-yl]acetate
CID 82894116
methyl 2-[5-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]thiophen-2-yl]acetate
CID 82894708
methyl 2-[5-[[(3-ethylthiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetate
CID 82895050
methyl 2-[5-[(3-ethylpentan-3-ylamino)methyl]thiophen-2-yl]acetate
CID 82894379

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[(1-hydroxycycloheptyl)methylamino]methyl]thiophen-2-yl]acetate?
The IUPAC name of methyl 2-[5-[[(1-hydroxycycloheptyl)methylamino]methyl]thiophen-2-yl]acetate (CID 82887983) is methyl 2-[5-[[(1-hydroxycycloheptyl)methylamino]methyl]thiophen-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-[[(1-hydroxycycloheptyl)methylamino]methyl]thiophen-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[[(1-hydroxycycloheptyl)methylamino]methyl]thiophen-2-yl]acetate is COC(=O)Cc1ccc(CNCC2(O)CCCCCC2)s1.
What is the InChIKey of methyl 2-[5-[[(1-hydroxycycloheptyl)methylamino]methyl]thiophen-2-yl]acetate?
The InChIKey is KGTNDHPDYUUKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-20-15(18)10-13-6-7-14(21-13)11-17-12-16(19)8-4-2-3-5-9-16/h6-7,17,19H,2-5,8-12H2,1H3.
What are the key properties of methyl 2-[5-[[(1-hydroxycycloheptyl)methylamino]methyl]thiophen-2-yl]acetate?
methyl 2-[5-[[(1-hydroxycycloheptyl)methylamino]methyl]thiophen-2-yl]acetate has a molecular weight of 311.45 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[(1-hydroxycycloheptyl)methylamino]methyl]thiophen-2-yl]acetate is sourced from PubChem (CID 82887983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).