methyl (1S,3R,4R)-3-[(4-cyanophenyl)methyl-methylamino]-4-hydroxycyclopentane-1-carboxylate

C16H20N2O3 — CID 99107142

IUPACmethyl (1S,3R,4R)-3-[(4-cyanophenyl)methyl-methylamino]-4-hydroxycyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)[C@H](N(C)Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C16H20N2O3/c1-18(10-12-5-3-11(9-17)4-6-12)14-7-13(8-15(14)19)16(20)21-2/h3-6,13-15,19H,7-8,10H2,1-2H3/t13-,14+,15+/m0/s1
InChIKeyXORZERFBBBOXQA-RRFJBIMHSA-N
MW288.35 g/mol
LogP1.30
Rot. Bonds4

About methyl (1S,3R,4R)-3-[(4-cyanophenyl)methyl-methylamino]-4-hydroxycyclopentane-1-carboxylate

methyl (1S,3R,4R)-3-[(4-cyanophenyl)methyl-methylamino]-4-hydroxycyclopentane-1-carboxylate (PubChem CID 99107142) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl (1S,3R,4R)-3-[(4-cyanophenyl)methyl-methylamino]-4-hydroxycyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,4R)-3-[(4-cyanophenyl)methyl-methylamino]-4-hydroxycyclopentane-1-carboxylate
PubChem CID99107142
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Namemethyl (1S,3R,4R)-3-[(4-cyanophenyl)methyl-methylamino]-4-hydroxycyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)[C@H](N(C)Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C16H20N2O3/c1-18(10-12-5-3-11(9-17)4-6-12)14-7-13(8-15(14)19)16(20)21-2/h3-6,13-15,19H,7-8,10H2,1-2H3/t13-,14+,15+/m0/s1
InChIKeyXORZERFBBBOXQA-RRFJBIMHSA-N
XLogP1.30
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,4R)-3-[(4-cyanophenyl)methyl-methylamino]-4-hydroxycyclopentane-1-carboxylate?
The IUPAC name of methyl (1S,3R,4R)-3-[(4-cyanophenyl)methyl-methylamino]-4-hydroxycyclopentane-1-carboxylate (CID 99107142) is methyl (1S,3R,4R)-3-[(4-cyanophenyl)methyl-methylamino]-4-hydroxycyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S,3R,4R)-3-[(4-cyanophenyl)methyl-methylamino]-4-hydroxycyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S,3R,4R)-3-[(4-cyanophenyl)methyl-methylamino]-4-hydroxycyclopentane-1-carboxylate is COC(=O)[C@@H]1C[C@@H](O)[C@H](N(C)Cc2ccc(C#N)cc2)C1.
What is the InChIKey of methyl (1S,3R,4R)-3-[(4-cyanophenyl)methyl-methylamino]-4-hydroxycyclopentane-1-carboxylate?
The InChIKey is XORZERFBBBOXQA-RRFJBIMHSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-18(10-12-5-3-11(9-17)4-6-12)14-7-13(8-15(14)19)16(20)21-2/h3-6,13-15,19H,7-8,10H2,1-2H3/t13-,14+,15+/m0/s1.
What are the key properties of methyl (1S,3R,4R)-3-[(4-cyanophenyl)methyl-methylamino]-4-hydroxycyclopentane-1-carboxylate?
methyl (1S,3R,4R)-3-[(4-cyanophenyl)methyl-methylamino]-4-hydroxycyclopentane-1-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,4R)-3-[(4-cyanophenyl)methyl-methylamino]-4-hydroxycyclopentane-1-carboxylate is sourced from PubChem (CID 99107142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).