1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3R)-3-methoxybutan-2-yl]urea

C17H25F2N3O2 — CID 99858165

IUPAC1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3R)-3-methoxybutan-2-yl]urea
SMILESCO[C@H](C)[C@H](C)NC(=O)NC[C@H]1CCN(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C17H25F2N3O2/c1-11(12(2)24-3)21-17(23)20-9-13-6-7-22(10-13)14-4-5-15(18)16(19)8-14/h4-5,8,11-13H,6-7,9-10H2,1-3H3,(H2,20,21,23)/t11-,12+,13+/m0/s1
InChIKeyAHYIYJRAJHUKDA-YNEHKIRRSA-N
MW341.40 g/mol
LogP2.51
Rot. Bonds6

About 1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3R)-3-methoxybutan-2-yl]urea

1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3R)-3-methoxybutan-2-yl]urea (PubChem CID 99858165) has the molecular formula C17H25F2N3O2 and a molecular weight of 341.40 g/mol. Its IUPAC name is 1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3R)-3-methoxybutan-2-yl]urea.

Molecular Properties

Compound Name1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3R)-3-methoxybutan-2-yl]urea
PubChem CID99858165
Molecular FormulaC17H25F2N3O2
Molecular Weight341.40 g/mol
Exact Mass341.19
IUPAC Name1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3R)-3-methoxybutan-2-yl]urea
SMILESCO[C@H](C)[C@H](C)NC(=O)NC[C@H]1CCN(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C17H25F2N3O2/c1-11(12(2)24-3)21-17(23)20-9-13-6-7-22(10-13)14-4-5-15(18)16(19)8-14/h4-5,8,11-13H,6-7,9-10H2,1-3H3,(H2,20,21,23)/t11-,12+,13+/m0/s1
InChIKeyAHYIYJRAJHUKDA-YNEHKIRRSA-N
XLogP2.51
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxamide
CID 95290703
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111000869
1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-2-[(3R)-3-methylpiperidin-1-yl]propyl]urea
CID 100849962
N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-(methylamino)acetamide
CID 100647189
1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(3R)-1-methylpiperidin-3-yl]urea
CID 124839917
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-dimethoxybenzamide
CID 51126349
1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]urea
CID 129421262
1-(1-cyclopropylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 51126571
methyl 2-amino-3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate
CID 83981608
methyl 3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate
CID 83981606
4-bromo-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56562602
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-(3-methylbutan-2-yl)urea
CID 60583748

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3R)-3-methoxybutan-2-yl]urea?
The IUPAC name of 1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3R)-3-methoxybutan-2-yl]urea (CID 99858165) is 1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3R)-3-methoxybutan-2-yl]urea.
What is the SMILES notation for 1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3R)-3-methoxybutan-2-yl]urea?
The canonical SMILES for 1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3R)-3-methoxybutan-2-yl]urea is CO[C@H](C)[C@H](C)NC(=O)NC[C@H]1CCN(c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3R)-3-methoxybutan-2-yl]urea?
The InChIKey is AHYIYJRAJHUKDA-YNEHKIRRSA-N. The full InChI is InChI=1S/C17H25F2N3O2/c1-11(12(2)24-3)21-17(23)20-9-13-6-7-22(10-13)14-4-5-15(18)16(19)8-14/h4-5,8,11-13H,6-7,9-10H2,1-3H3,(H2,20,21,23)/t11-,12+,13+/m0/s1.
What are the key properties of 1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3R)-3-methoxybutan-2-yl]urea?
1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3R)-3-methoxybutan-2-yl]urea has a molecular weight of 341.40 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3R)-3-methoxybutan-2-yl]urea is sourced from PubChem (CID 99858165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).