1-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea

C18H27N3O3 — CID 98760898

IUPAC1-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea
SMILESCOc1cccc(N2CC[C@@H](CNC(=O)NC[C@H]3CCOC3)C2)c1
InChIInChI=1S/C18H27N3O3/c1-23-17-4-2-3-16(9-17)21-7-5-14(12-21)10-19-18(22)20-11-15-6-8-24-13-15/h2-4,9,14-15H,5-8,10-13H2,1H3,(H2,19,20,22)/t14-,15+/m0/s1
InChIKeyNPHPYHXJPGSNRR-LSDHHAIUSA-N
MW333.43 g/mol
LogP1.86
Rot. Bonds6

About 1-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea

1-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea (PubChem CID 98760898) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea
PubChem CID98760898
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name1-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea
SMILESCOc1cccc(N2CC[C@@H](CNC(=O)NC[C@H]3CCOC3)C2)c1
InChIInChI=1S/C18H27N3O3/c1-23-17-4-2-3-16(9-17)21-7-5-14(12-21)10-19-18(22)20-11-15-6-8-24-13-15/h2-4,9,14-15H,5-8,10-13H2,1H3,(H2,19,20,22)/t14-,15+/m0/s1
InChIKeyNPHPYHXJPGSNRR-LSDHHAIUSA-N
XLogP1.86
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(furan-2-ylmethyl)-3-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 95149324
1-(dicyclopropylmethyl)-3-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 95300449
1-(4-hydroxycyclohexyl)-3-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 95300487
1-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(2-methylphenyl)urea
CID 95157772
3,3-dicyclopropyl-N-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]prop-2-enamide
CID 94821491
N-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,2-dimethylmorpholine-4-carboxamide
CID 95157214
1-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 154863323
N-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-propylsulfanylacetamide
CID 95285621
N-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-(2-methylphenyl)acetamide
CID 95296545
3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoyl-methylamino]propanoic acid
CID 122000111
(3R)-3-(hydroxymethyl)-N-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]piperidine-1-carboxamide
CID 98763526
(2S)-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea?
The IUPAC name of 1-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea (CID 98760898) is 1-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea.
What is the SMILES notation for 1-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea?
The canonical SMILES for 1-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea is COc1cccc(N2CC[C@@H](CNC(=O)NC[C@H]3CCOC3)C2)c1.
What is the InChIKey of 1-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea?
The InChIKey is NPHPYHXJPGSNRR-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-23-17-4-2-3-16(9-17)21-7-5-14(12-21)10-19-18(22)20-11-15-6-8-24-13-15/h2-4,9,14-15H,5-8,10-13H2,1H3,(H2,19,20,22)/t14-,15+/m0/s1.
What are the key properties of 1-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea?
1-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea has a molecular weight of 333.43 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea is sourced from PubChem (CID 98760898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).