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

C18H31N3O2 — CID 95928164

IUPAC1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]urea
SMILESCCO[C@@H]1C[C@@H](NC(=O)NC[C@@H]2CCN(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)/t13-,15+,16+/m0/s1
InChIKeyKFJCWWNNLHEYQS-NUEKZKHPSA-N
MW321.47 g/mol
LogP2.12
Rot. Bonds6

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

1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]urea (PubChem CID 95928164) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]urea.

Molecular Properties

Compound Name1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]urea
PubChem CID95928164
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]urea
SMILESCCO[C@@H]1C[C@@H](NC(=O)NC[C@@H]2CCN(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)/t13-,15+,16+/m0/s1
InChIKeyKFJCWWNNLHEYQS-NUEKZKHPSA-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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Related Compounds

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CID 126835192
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CID 119162174
1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]urea
CID 96512971
3-[(3-ethoxyspiro[3.5]nonan-1-yl)carbamoylamino]propanoic acid
CID 122005372
N-(3-ethoxyspiro[3.4]octan-1-yl)-3-hydroxypiperidine-1-carboxamide
CID 111509101
4-[(3-ethoxyspiro[3.3]heptan-1-yl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122003623
1-[(3-ethoxyspiro[3.4]octan-1-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122004396
1-[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[[3-(hydroxymethyl)phenyl]methyl]urea
CID 95934147
1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[[3-(hydroxymethyl)phenyl]methyl]urea
CID 71925656
1-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 95908428
N-(3-ethoxyspiro[3.3]heptan-1-yl)-2-(1-hydroxycyclopentyl)acetamide
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2-[(3-ethoxyspiro[3.3]heptan-1-yl)carbamoyl]cyclobutane-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]urea?
The IUPAC name of 1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]urea (CID 95928164) is 1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]urea.
What is the SMILES notation for 1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]urea?
The canonical SMILES for 1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]urea is CCO[C@@H]1C[C@@H](NC(=O)NC[C@@H]2CCN(C3CC3)C2)C12CCC2.
What is the InChIKey of 1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]urea?
The InChIKey is KFJCWWNNLHEYQS-NUEKZKHPSA-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)/t13-,15+,16+/m0/s1.
What are the key properties of 1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]urea?
1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1R,3R)-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-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]urea is sourced from PubChem (CID 95928164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).