(2S)-2-[(2R,4R)-4-iodo-2-methylcyclohexyl]-1-[2-(methoxymethyl)pyrrolidin-1-yl]propan-1-ol

C16H30INO2 — CID 146336053

IUPAC(2S)-2-[(2R,4R)-4-iodo-2-methylcyclohexyl]-1-[2-(methoxymethyl)pyrrolidin-1-yl]propan-1-ol
SMILESCOCC1CCCN1C(O)[C@@H](C)C1CC[C@@H](I)C[C@H]1C
InChIInChI=1S/C16H30INO2/c1-11-9-13(17)6-7-15(11)12(2)16(19)18-8-4-5-14(18)10-20-3/h11-16,19H,4-10H2,1-3H3/t11-,12+,13-,14?,15?,16?/m1/s1
InChIKeyQHPHQKQRJVZKCF-QBJPPQPQSA-N
MW395.33 g/mol
LogP3.29
Rot. Bonds5

About (2S)-2-[(2R,4R)-4-iodo-2-methylcyclohexyl]-1-[2-(methoxymethyl)pyrrolidin-1-yl]propan-1-ol

(2S)-2-[(2R,4R)-4-iodo-2-methylcyclohexyl]-1-[2-(methoxymethyl)pyrrolidin-1-yl]propan-1-ol (PubChem CID 146336053) has the molecular formula C16H30INO2 and a molecular weight of 395.33 g/mol. Its IUPAC name is (2S)-2-[(2R,4R)-4-iodo-2-methylcyclohexyl]-1-[2-(methoxymethyl)pyrrolidin-1-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(2R,4R)-4-iodo-2-methylcyclohexyl]-1-[2-(methoxymethyl)pyrrolidin-1-yl]propan-1-ol
PubChem CID146336053
Molecular FormulaC16H30INO2
Molecular Weight395.33 g/mol
Exact Mass395.13
IUPAC Name(2S)-2-[(2R,4R)-4-iodo-2-methylcyclohexyl]-1-[2-(methoxymethyl)pyrrolidin-1-yl]propan-1-ol
SMILESCOCC1CCCN1C(O)[C@@H](C)C1CC[C@@H](I)C[C@H]1C
InChIInChI=1S/C16H30INO2/c1-11-9-13(17)6-7-15(11)12(2)16(19)18-8-4-5-14(18)10-20-3/h11-16,19H,4-10H2,1-3H3/t11-,12+,13-,14?,15?,16?/m1/s1
InChIKeyQHPHQKQRJVZKCF-QBJPPQPQSA-N
XLogP3.29
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.33
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,4R)-4-iodo-2-methylcyclohexyl]-1-[2-(methoxymethyl)pyrrolidin-1-yl]propan-1-ol?
The IUPAC name of (2S)-2-[(2R,4R)-4-iodo-2-methylcyclohexyl]-1-[2-(methoxymethyl)pyrrolidin-1-yl]propan-1-ol (CID 146336053) is (2S)-2-[(2R,4R)-4-iodo-2-methylcyclohexyl]-1-[2-(methoxymethyl)pyrrolidin-1-yl]propan-1-ol.
What is the SMILES notation for (2S)-2-[(2R,4R)-4-iodo-2-methylcyclohexyl]-1-[2-(methoxymethyl)pyrrolidin-1-yl]propan-1-ol?
The canonical SMILES for (2S)-2-[(2R,4R)-4-iodo-2-methylcyclohexyl]-1-[2-(methoxymethyl)pyrrolidin-1-yl]propan-1-ol is COCC1CCCN1C(O)[C@@H](C)C1CC[C@@H](I)C[C@H]1C.
What is the InChIKey of (2S)-2-[(2R,4R)-4-iodo-2-methylcyclohexyl]-1-[2-(methoxymethyl)pyrrolidin-1-yl]propan-1-ol?
The InChIKey is QHPHQKQRJVZKCF-QBJPPQPQSA-N. The full InChI is InChI=1S/C16H30INO2/c1-11-9-13(17)6-7-15(11)12(2)16(19)18-8-4-5-14(18)10-20-3/h11-16,19H,4-10H2,1-3H3/t11-,12+,13-,14?,15?,16?/m1/s1.
What are the key properties of (2S)-2-[(2R,4R)-4-iodo-2-methylcyclohexyl]-1-[2-(methoxymethyl)pyrrolidin-1-yl]propan-1-ol?
(2S)-2-[(2R,4R)-4-iodo-2-methylcyclohexyl]-1-[2-(methoxymethyl)pyrrolidin-1-yl]propan-1-ol has a molecular weight of 395.33 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,4R)-4-iodo-2-methylcyclohexyl]-1-[2-(methoxymethyl)pyrrolidin-1-yl]propan-1-ol is sourced from PubChem (CID 146336053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).