1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(3-ethoxyspiro[3.3]heptan-1-yl)urea

C18H31N3O2 — CID 71925690

IUPAC1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(3-ethoxyspiro[3.3]heptan-1-yl)urea
SMILESCCOC1CC(NC(=O)NCC2CCN(C3CC3)C2)C12CCC2
InChIInChI=1S/C18H31N3O2/c1-2-23-16-10-15(18(16)7-3-8-18)20-17(22)19-11-13-6-9-21(12-13)14-4-5-14/h13-16H,2-12H2,1H3,(H2,19,20,22)
InChIKeyKFJCWWNNLHEYQS-UHFFFAOYSA-N
MW321.47 g/mol
LogP2.12
Rot. Bonds6

About 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(3-ethoxyspiro[3.3]heptan-1-yl)urea

1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(3-ethoxyspiro[3.3]heptan-1-yl)urea (PubChem CID 71925690) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(3-ethoxyspiro[3.3]heptan-1-yl)urea.

Molecular Properties

Compound Name1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(3-ethoxyspiro[3.3]heptan-1-yl)urea
PubChem CID71925690
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(3-ethoxyspiro[3.3]heptan-1-yl)urea
SMILESCCOC1CC(NC(=O)NCC2CCN(C3CC3)C2)C12CCC2
InChIInChI=1S/C18H31N3O2/c1-2-23-16-10-15(18(16)7-3-8-18)20-17(22)19-11-13-6-9-21(12-13)14-4-5-14/h13-16H,2-12H2,1H3,(H2,19,20,22)
InChIKeyKFJCWWNNLHEYQS-UHFFFAOYSA-N
XLogP2.12
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(3-ethoxyspiro[3.3]heptan-1-yl)urea?
The IUPAC name of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(3-ethoxyspiro[3.3]heptan-1-yl)urea (CID 71925690) is 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(3-ethoxyspiro[3.3]heptan-1-yl)urea.
What is the SMILES notation for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(3-ethoxyspiro[3.3]heptan-1-yl)urea?
The canonical SMILES for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(3-ethoxyspiro[3.3]heptan-1-yl)urea is CCOC1CC(NC(=O)NCC2CCN(C3CC3)C2)C12CCC2.
What is the InChIKey of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(3-ethoxyspiro[3.3]heptan-1-yl)urea?
The InChIKey is KFJCWWNNLHEYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-2-23-16-10-15(18(16)7-3-8-18)20-17(22)19-11-13-6-9-21(12-13)14-4-5-14/h13-16H,2-12H2,1H3,(H2,19,20,22).
What are the key properties of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(3-ethoxyspiro[3.3]heptan-1-yl)urea?
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(3-ethoxyspiro[3.3]heptan-1-yl)urea has a molecular weight of 321.47 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(3-ethoxyspiro[3.3]heptan-1-yl)urea is sourced from PubChem (CID 71925690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).