methyl 2-[(2S,3R,6R)-3-(cyclopentylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate

C15H24N2O5 — CID 53382552

IUPACmethyl 2-[(2S,3R,6R)-3-(cyclopentylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
SMILESCOC(=O)C[C@@H]1C=C[C@@H](NC(=O)NC2CCCC2)[C@@H](CO)O1
InChIInChI=1S/C15H24N2O5/c1-21-14(19)8-11-6-7-12(13(9-18)22-11)17-15(20)16-10-4-2-3-5-10/h6-7,10-13,18H,2-5,8-9H2,1H3,(H2,16,17,20)/t11-,12+,13+/m0/s1
InChIKeyGNIZFLGWDJEMIR-YNEHKIRRSA-N
MW312.37 g/mol
LogP0.48
Rot. Bonds5

About methyl 2-[(2S,3R,6R)-3-(cyclopentylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate

methyl 2-[(2S,3R,6R)-3-(cyclopentylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate (PubChem CID 53382552) has the molecular formula C15H24N2O5 and a molecular weight of 312.37 g/mol. Its IUPAC name is methyl 2-[(2S,3R,6R)-3-(cyclopentylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3R,6R)-3-(cyclopentylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
PubChem CID53382552
Molecular FormulaC15H24N2O5
Molecular Weight312.37 g/mol
Exact Mass312.17
IUPAC Namemethyl 2-[(2S,3R,6R)-3-(cyclopentylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
SMILESCOC(=O)C[C@@H]1C=C[C@@H](NC(=O)NC2CCCC2)[C@@H](CO)O1
InChIInChI=1S/C15H24N2O5/c1-21-14(19)8-11-6-7-12(13(9-18)22-11)17-15(20)16-10-4-2-3-5-10/h6-7,10-13,18H,2-5,8-9H2,1H3,(H2,16,17,20)/t11-,12+,13+/m0/s1
InChIKeyGNIZFLGWDJEMIR-YNEHKIRRSA-N
XLogP0.48
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(2S,3R,6R)-3-(cyclopentylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate with MolForge

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Related Compounds

2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(1-oxopropylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester
CID 53382601
1-cyclopentyl-3-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]urea
CID 53382645
N-cyclohexyl-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[[oxo(propylamino)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 53382650
2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(1-oxopropylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester
CID 54639363
methyl 2-[(2S,3R,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
CID 53382586
methyl 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetate
CID 53382600
methyl 2-[(2S,3R,6R)-3-acetamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
CID 53382616
2-[(2S,3R,6R)-2-(hydroxymethyl)-3-(1-oxopropylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester
CID 54639359
2-[(2R,3S,6S)-2-(hydroxymethyl)-3-(1-oxopropylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester
CID 54639360
2-[(2S,3R,6S)-2-(hydroxymethyl)-3-(1-oxopropylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester
CID 54639361
2-[(2R,3S,6R)-2-(hydroxymethyl)-3-(1-oxopropylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester
CID 54639362
2-[(2R,3R,6S)-2-(hydroxymethyl)-3-(1-oxopropylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester
CID 54639364

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3R,6R)-3-(cyclopentylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
The IUPAC name of methyl 2-[(2S,3R,6R)-3-(cyclopentylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate (CID 53382552) is methyl 2-[(2S,3R,6R)-3-(cyclopentylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3R,6R)-3-(cyclopentylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3R,6R)-3-(cyclopentylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate is COC(=O)C[C@@H]1C=C[C@@H](NC(=O)NC2CCCC2)[C@@H](CO)O1.
What is the InChIKey of methyl 2-[(2S,3R,6R)-3-(cyclopentylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
The InChIKey is GNIZFLGWDJEMIR-YNEHKIRRSA-N. The full InChI is InChI=1S/C15H24N2O5/c1-21-14(19)8-11-6-7-12(13(9-18)22-11)17-15(20)16-10-4-2-3-5-10/h6-7,10-13,18H,2-5,8-9H2,1H3,(H2,16,17,20)/t11-,12+,13+/m0/s1.
What are the key properties of methyl 2-[(2S,3R,6R)-3-(cyclopentylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
methyl 2-[(2S,3R,6R)-3-(cyclopentylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate has a molecular weight of 312.37 g/mol, XLogP of 0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3R,6R)-3-(cyclopentylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate is sourced from PubChem (CID 53382552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).