1-[[(3R,4S)-3,4-dihydroxy-1-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]methyl]-3-propan-2-ylurea

C17H27N3O4 — CID 75367833

IUPAC1-[[(3R,4S)-3,4-dihydroxy-1-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]methyl]-3-propan-2-ylurea
SMILESCc1cccc(OCC2(CNC(=O)NC(C)C)C[C@@H](O)[C@@H](O)C2)n1
InChIInChI=1S/C17H27N3O4/c1-11(2)19-16(23)18-9-17(7-13(21)14(22)8-17)10-24-15-6-4-5-12(3)20-15/h4-6,11,13-14,21-22H,7-10H2,1-3H3,(H2,18,19,23)/t13-,14+,17?
InChIKeyWEVDKJIRRLFZIZ-VMZNBEPHSA-N
MW337.42 g/mol
LogP0.98
Rot. Bonds6

About 1-[[(3R,4S)-3,4-dihydroxy-1-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]methyl]-3-propan-2-ylurea

1-[[(3R,4S)-3,4-dihydroxy-1-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]methyl]-3-propan-2-ylurea (PubChem CID 75367833) has the molecular formula C17H27N3O4 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-[[(3R,4S)-3,4-dihydroxy-1-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[(3R,4S)-3,4-dihydroxy-1-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]methyl]-3-propan-2-ylurea
PubChem CID75367833
Molecular FormulaC17H27N3O4
Molecular Weight337.42 g/mol
Exact Mass337.20
IUPAC Name1-[[(3R,4S)-3,4-dihydroxy-1-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]methyl]-3-propan-2-ylurea
SMILESCc1cccc(OCC2(CNC(=O)NC(C)C)C[C@@H](O)[C@@H](O)C2)n1
InChIInChI=1S/C17H27N3O4/c1-11(2)19-16(23)18-9-17(7-13(21)14(22)8-17)10-24-15-6-4-5-12(3)20-15/h4-6,11,13-14,21-22H,7-10H2,1-3H3,(H2,18,19,23)/t13-,14+,17?
InChIKeyWEVDKJIRRLFZIZ-VMZNBEPHSA-N
XLogP0.98
TPSA103.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3R,4S)-3,4-dihydroxy-1-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[(3R,4S)-3,4-dihydroxy-1-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]methyl]-3-propan-2-ylurea (CID 75367833) is 1-[[(3R,4S)-3,4-dihydroxy-1-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[(3R,4S)-3,4-dihydroxy-1-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[(3R,4S)-3,4-dihydroxy-1-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]methyl]-3-propan-2-ylurea is Cc1cccc(OCC2(CNC(=O)NC(C)C)C[C@@H](O)[C@@H](O)C2)n1.
What is the InChIKey of 1-[[(3R,4S)-3,4-dihydroxy-1-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]methyl]-3-propan-2-ylurea?
The InChIKey is WEVDKJIRRLFZIZ-VMZNBEPHSA-N. The full InChI is InChI=1S/C17H27N3O4/c1-11(2)19-16(23)18-9-17(7-13(21)14(22)8-17)10-24-15-6-4-5-12(3)20-15/h4-6,11,13-14,21-22H,7-10H2,1-3H3,(H2,18,19,23)/t13-,14+,17?.
What are the key properties of 1-[[(3R,4S)-3,4-dihydroxy-1-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]methyl]-3-propan-2-ylurea?
1-[[(3R,4S)-3,4-dihydroxy-1-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]methyl]-3-propan-2-ylurea has a molecular weight of 337.42 g/mol, XLogP of 0.98, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R,4S)-3,4-dihydroxy-1-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 75367833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).