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

C16H31NO4 — CID 75368123

IUPACcis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-(2-methoxyethoxymethyl)cyclopentane-1,2-diol
SMILESCOCCOCC1(CNCC2CCCC2)C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C16H31NO4/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/t14-,15+,16?
InChIKeyXXHKTMUOEAQNHK-XYPWUTKMSA-N
MW301.43 g/mol
LogP0.93
Rot. Bonds9

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

cis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-(2-methoxyethoxymethyl)cyclopentane-1,2-diol (PubChem CID 75368123) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is cis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-(2-methoxyethoxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Namecis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-(2-methoxyethoxymethyl)cyclopentane-1,2-diol
PubChem CID75368123
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Namecis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-(2-methoxyethoxymethyl)cyclopentane-1,2-diol
SMILESCOCCOCC1(CNCC2CCCC2)C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C16H31NO4/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/t14-,15+,16?
InChIKeyXXHKTMUOEAQNHK-XYPWUTKMSA-N
XLogP0.93
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 50.93
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?
The IUPAC name of cis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-(2-methoxyethoxymethyl)cyclopentane-1,2-diol (CID 75368123) is cis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-(2-methoxyethoxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for cis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-(2-methoxyethoxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for cis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-(2-methoxyethoxymethyl)cyclopentane-1,2-diol is COCCOCC1(CNCC2CCCC2)C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of cis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-(2-methoxyethoxymethyl)cyclopentane-1,2-diol?
The InChIKey is XXHKTMUOEAQNHK-XYPWUTKMSA-N. The full InChI is InChI=1S/C16H31NO4/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/t14-,15+,16?.
What are the key properties of cis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-(2-methoxyethoxymethyl)cyclopentane-1,2-diol?
cis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-(2-methoxyethoxymethyl)cyclopentane-1,2-diol has a molecular weight of 301.43 g/mol, XLogP of 0.93, 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 is sourced from PubChem (CID 75368123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).