cis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-(2-methoxyethoxymethyl)cyclopentane-1,2-diol;hydrochloride

C16H32ClNO4 — CID 146119616

IUPACcis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-(2-methoxyethoxymethyl)cyclopentane-1,2-diol;hydrochloride
SMILESCOCCOCC1(CNCC2CCCC2)C[C@@H](O)[C@@H](O)C1.Cl
InChIInChI=1S/C16H31NO4.ClH/c1-20-6-7-21-12-16(8-14(18)15(19)9-16)11-17-10-13-4-2-3-5-13;/h13-15,17-19H,2-12H2,1H3;1H/t14-,15+,16?;
InChIKeyTUJSFJNZRMQJFJ-JXMYBXCISA-N
MW337.89 g/mol
LogP1.35
Rot. Bonds9

About cis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-(2-methoxyethoxymethyl)cyclopentane-1,2-diol;hydrochloride

cis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-(2-methoxyethoxymethyl)cyclopentane-1,2-diol;hydrochloride (PubChem CID 146119616) has the molecular formula C16H32ClNO4 and a molecular weight of 337.89 g/mol. Its IUPAC name is cis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-(2-methoxyethoxymethyl)cyclopentane-1,2-diol;hydrochloride.

Molecular Properties

Compound Namecis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-(2-methoxyethoxymethyl)cyclopentane-1,2-diol;hydrochloride
PubChem CID146119616
Molecular FormulaC16H32ClNO4
Molecular Weight337.89 g/mol
Exact Mass337.20
IUPAC Namecis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-(2-methoxyethoxymethyl)cyclopentane-1,2-diol;hydrochloride
SMILESCOCCOCC1(CNCC2CCCC2)C[C@@H](O)[C@@H](O)C1.Cl
InChIInChI=1S/C16H31NO4.ClH/c1-20-6-7-21-12-16(8-14(18)15(19)9-16)11-17-10-13-4-2-3-5-13;/h13-15,17-19H,2-12H2,1H3;1H/t14-,15+,16?;
InChIKeyTUJSFJNZRMQJFJ-JXMYBXCISA-N
XLogP1.35
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.89
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-(2-methoxyethoxymethyl)cyclopentane-1,2-diol;hydrochloride?
The IUPAC name of cis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-(2-methoxyethoxymethyl)cyclopentane-1,2-diol;hydrochloride (CID 146119616) is cis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-(2-methoxyethoxymethyl)cyclopentane-1,2-diol;hydrochloride.
What is the SMILES notation for cis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-(2-methoxyethoxymethyl)cyclopentane-1,2-diol;hydrochloride?
The canonical SMILES for cis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-(2-methoxyethoxymethyl)cyclopentane-1,2-diol;hydrochloride is COCCOCC1(CNCC2CCCC2)C[C@@H](O)[C@@H](O)C1.Cl.
What is the InChIKey of cis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-(2-methoxyethoxymethyl)cyclopentane-1,2-diol;hydrochloride?
The InChIKey is TUJSFJNZRMQJFJ-JXMYBXCISA-N. The full InChI is InChI=1S/C16H31NO4.ClH/c1-20-6-7-21-12-16(8-14(18)15(19)9-16)11-17-10-13-4-2-3-5-13;/h13-15,17-19H,2-12H2,1H3;1H/t14-,15+,16?;.
What are the key properties of cis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-(2-methoxyethoxymethyl)cyclopentane-1,2-diol;hydrochloride?
cis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-(2-methoxyethoxymethyl)cyclopentane-1,2-diol;hydrochloride has a molecular weight of 337.89 g/mol, XLogP of 1.35, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-(2-methoxyethoxymethyl)cyclopentane-1,2-diol;hydrochloride is sourced from PubChem (CID 146119616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).