1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-methylurea

C17H25Cl2FN4O2 — CID 90212616

IUPAC1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-methylurea
SMILESCNC(=O)N[C@@H]1C[C@@H](COCc2c(Cl)cccc2Cl)N(C[C@@H](F)CN)C1
InChIInChI=1S/C17H25Cl2FN4O2/c1-22-17(25)23-12-5-13(24(8-12)7-11(20)6-21)9-26-10-14-15(18)3-2-4-16(14)19/h2-4,11-13H,5-10,21H2,1H3,(H2,22,23,25)/t11-,12+,13-/m0/s1
InChIKeyVHRAIXXRJMYHGG-XQQFMLRXSA-N
MW407.32 g/mol
LogP2.18
Rot. Bonds8

About 1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-methylurea

1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-methylurea (PubChem CID 90212616) has the molecular formula C17H25Cl2FN4O2 and a molecular weight of 407.32 g/mol. Its IUPAC name is 1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-methylurea.

Molecular Properties

Compound Name1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-methylurea
PubChem CID90212616
Molecular FormulaC17H25Cl2FN4O2
Molecular Weight407.32 g/mol
Exact Mass406.13
IUPAC Name1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-methylurea
SMILESCNC(=O)N[C@@H]1C[C@@H](COCc2c(Cl)cccc2Cl)N(C[C@@H](F)CN)C1
InChIInChI=1S/C17H25Cl2FN4O2/c1-22-17(25)23-12-5-13(24(8-12)7-11(20)6-21)9-26-10-14-15(18)3-2-4-16(14)19/h2-4,11-13H,5-10,21H2,1H3,(H2,22,23,25)/t11-,12+,13-/m0/s1
InChIKeyVHRAIXXRJMYHGG-XQQFMLRXSA-N
XLogP2.18
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-methylurea?
The IUPAC name of 1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-methylurea (CID 90212616) is 1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-methylurea.
What is the SMILES notation for 1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-methylurea?
The canonical SMILES for 1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-methylurea is CNC(=O)N[C@@H]1C[C@@H](COCc2c(Cl)cccc2Cl)N(C[C@@H](F)CN)C1.
What is the InChIKey of 1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-methylurea?
The InChIKey is VHRAIXXRJMYHGG-XQQFMLRXSA-N. The full InChI is InChI=1S/C17H25Cl2FN4O2/c1-22-17(25)23-12-5-13(24(8-12)7-11(20)6-21)9-26-10-14-15(18)3-2-4-16(14)19/h2-4,11-13H,5-10,21H2,1H3,(H2,22,23,25)/t11-,12+,13-/m0/s1.
What are the key properties of 1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-methylurea?
1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-methylurea has a molecular weight of 407.32 g/mol, XLogP of 2.18, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-methylurea is sourced from PubChem (CID 90212616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).