1-[(1R,3S,4S)-2,2-diethyl-3-methoxy-4-methylcyclobutyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea

C17H30N2O3 — CID 97157615

IUPAC1-[(1R,3S,4S)-2,2-diethyl-3-methoxy-4-methylcyclobutyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESCCC1(CC)[C@H](NC(=O)N[C@@H]2C=C[C@H](CO)C2)[C@H](C)[C@@H]1OC
InChIInChI=1S/C17H30N2O3/c1-5-17(6-2)14(11(3)15(17)22-4)19-16(21)18-13-8-7-12(9-13)10-20/h7-8,11-15,20H,5-6,9-10H2,1-4H3,(H2,18,19,21)/t11-,12-,13+,14+,15-/m0/s1
InChIKeyQBPBYVSWRWGYIR-AHDPXTMNSA-N
MW310.44 g/mol
LogP2.06
Rot. Bonds6

About 1-[(1R,3S,4S)-2,2-diethyl-3-methoxy-4-methylcyclobutyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea

1-[(1R,3S,4S)-2,2-diethyl-3-methoxy-4-methylcyclobutyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (PubChem CID 97157615) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is 1-[(1R,3S,4S)-2,2-diethyl-3-methoxy-4-methylcyclobutyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-[(1R,3S,4S)-2,2-diethyl-3-methoxy-4-methylcyclobutyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
PubChem CID97157615
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Name1-[(1R,3S,4S)-2,2-diethyl-3-methoxy-4-methylcyclobutyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESCCC1(CC)[C@H](NC(=O)N[C@@H]2C=C[C@H](CO)C2)[C@H](C)[C@@H]1OC
InChIInChI=1S/C17H30N2O3/c1-5-17(6-2)14(11(3)15(17)22-4)19-16(21)18-13-8-7-12(9-13)10-20/h7-8,11-15,20H,5-6,9-10H2,1-4H3,(H2,18,19,21)/t11-,12-,13+,14+,15-/m0/s1
InChIKeyQBPBYVSWRWGYIR-AHDPXTMNSA-N
XLogP2.06
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S,4S)-2,2-diethyl-3-methoxy-4-methylcyclobutyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The IUPAC name of 1-[(1R,3S,4S)-2,2-diethyl-3-methoxy-4-methylcyclobutyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (CID 97157615) is 1-[(1R,3S,4S)-2,2-diethyl-3-methoxy-4-methylcyclobutyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-[(1R,3S,4S)-2,2-diethyl-3-methoxy-4-methylcyclobutyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-[(1R,3S,4S)-2,2-diethyl-3-methoxy-4-methylcyclobutyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is CCC1(CC)[C@H](NC(=O)N[C@@H]2C=C[C@H](CO)C2)[C@H](C)[C@@H]1OC.
What is the InChIKey of 1-[(1R,3S,4S)-2,2-diethyl-3-methoxy-4-methylcyclobutyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The InChIKey is QBPBYVSWRWGYIR-AHDPXTMNSA-N. The full InChI is InChI=1S/C17H30N2O3/c1-5-17(6-2)14(11(3)15(17)22-4)19-16(21)18-13-8-7-12(9-13)10-20/h7-8,11-15,20H,5-6,9-10H2,1-4H3,(H2,18,19,21)/t11-,12-,13+,14+,15-/m0/s1.
What are the key properties of 1-[(1R,3S,4S)-2,2-diethyl-3-methoxy-4-methylcyclobutyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
1-[(1R,3S,4S)-2,2-diethyl-3-methoxy-4-methylcyclobutyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea has a molecular weight of 310.44 g/mol, XLogP of 2.06, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S,4S)-2,2-diethyl-3-methoxy-4-methylcyclobutyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is sourced from PubChem (CID 97157615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).