1-[[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea

C19H29N3O2 — CID 95320670

IUPAC1-[[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
SMILESO=C(NC[C@@H]1CCN(CCc2ccccc2)C1)NC[C@@H]1CCCO1
InChIInChI=1S/C19H29N3O2/c23-19(21-14-18-7-4-12-24-18)20-13-17-9-11-22(15-17)10-8-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15H2,(H2,20,21,23)/t17-,18-/m0/s1
InChIKeyZQQFNLWPAPLQHR-ROUUACIJSA-N
MW331.46 g/mol
LogP2.03
Rot. Bonds7

About 1-[[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea

1-[[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 95320670) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
PubChem CID95320670
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name1-[[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
SMILESO=C(NC[C@@H]1CCN(CCc2ccccc2)C1)NC[C@@H]1CCCO1
InChIInChI=1S/C19H29N3O2/c23-19(21-14-18-7-4-12-24-18)20-13-17-9-11-22(15-17)10-8-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15H2,(H2,20,21,23)/t17-,18-/m0/s1
InChIKeyZQQFNLWPAPLQHR-ROUUACIJSA-N
XLogP2.03
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea with MolForge

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Related Compounds

1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-prop-2-enylurea
CID 95570926
1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-(pyridin-3-ylmethyl)urea
CID 95570929
1-[(1R,2R)-2-methylcyclopropyl]-3-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 129423731
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 138042011
(3R,5S)-5-[(4-methylpiperazin-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide
CID 56860695
1-(3,4-dimethylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 23607955
N-[[(2R)-oxolan-2-yl]methyl]-1-(2-phenylethyl)piperidin-4-amine
CID 30982606
N-[[4-(2-phenylethyl)morpholin-2-yl]methyl]benzamide
CID 90904746
2-(methylamino)-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]acetamide
CID 120704332
N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]naphthalene-2-carboxamide
CID 75369445
N-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]thiomorpholine-4-carboxamide
CID 126453520
(2R,6R)-2,6-dimethyl-N-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]morpholine-4-carboxamide
CID 100844139

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea (CID 95320670) is 1-[[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-[[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-[[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea is O=C(NC[C@@H]1CCN(CCc2ccccc2)C1)NC[C@@H]1CCCO1.
What is the InChIKey of 1-[[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is ZQQFNLWPAPLQHR-ROUUACIJSA-N. The full InChI is InChI=1S/C19H29N3O2/c23-19(21-14-18-7-4-12-24-18)20-13-17-9-11-22(15-17)10-8-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15H2,(H2,20,21,23)/t17-,18-/m0/s1.
What are the key properties of 1-[[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea?
1-[[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 331.46 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 95320670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).