1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea

C19H33N3O2 — CID 98559596

IUPAC1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea
SMILESO=C(NC[C@@H]1CCN(C2CC2)C1)N[C@@H]1CCOC2(CCCCC2)C1
InChIInChI=1S/C19H33N3O2/c23-18(20-13-15-6-10-22(14-15)17-4-5-17)21-16-7-11-24-19(12-16)8-2-1-3-9-19/h15-17H,1-14H2,(H2,20,21,23)/t15-,16+/m0/s1
InChIKeySFCZKZWBXIPVGB-JKSUJKDBSA-N
MW335.49 g/mol
LogP2.65
Rot. Bonds4

About 1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea

1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea (PubChem CID 98559596) has the molecular formula C19H33N3O2 and a molecular weight of 335.49 g/mol. Its IUPAC name is 1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea.

Molecular Properties

Compound Name1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea
PubChem CID98559596
Molecular FormulaC19H33N3O2
Molecular Weight335.49 g/mol
Exact Mass335.26
IUPAC Name1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea
SMILESO=C(NC[C@@H]1CCN(C2CC2)C1)N[C@@H]1CCOC2(CCCCC2)C1
InChIInChI=1S/C19H33N3O2/c23-18(20-13-15-6-10-22(14-15)17-4-5-17)21-16-7-11-24-19(12-16)8-2-1-3-9-19/h15-17H,1-14H2,(H2,20,21,23)/t15-,16+/m0/s1
InChIKeySFCZKZWBXIPVGB-JKSUJKDBSA-N
XLogP2.65
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea?
The IUPAC name of 1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea (CID 98559596) is 1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea.
What is the SMILES notation for 1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea?
The canonical SMILES for 1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea is O=C(NC[C@@H]1CCN(C2CC2)C1)N[C@@H]1CCOC2(CCCCC2)C1.
What is the InChIKey of 1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea?
The InChIKey is SFCZKZWBXIPVGB-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H33N3O2/c23-18(20-13-15-6-10-22(14-15)17-4-5-17)21-16-7-11-24-19(12-16)8-2-1-3-9-19/h15-17H,1-14H2,(H2,20,21,23)/t15-,16+/m0/s1.
What are the key properties of 1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea?
1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea has a molecular weight of 335.49 g/mol, XLogP of 2.65, 4 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-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea is sourced from PubChem (CID 98559596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).