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

C20H31Cl2FN4O2 — CID 90210447

IUPAC1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-tert-butylurea
SMILESCC(C)(C)NC(=O)N[C@@H]1C[C@@H](COCc2c(Cl)cccc2Cl)N(C[C@@H](F)CN)C1
InChIInChI=1S/C20H31Cl2FN4O2/c1-20(2,3)26-19(28)25-14-7-15(27(10-14)9-13(23)8-24)11-29-12-16-17(21)5-4-6-18(16)22/h4-6,13-15H,7-12,24H2,1-3H3,(H2,25,26,28)/t13-,14+,15-/m0/s1
InChIKeyUZQHSWMNCMZUMR-ZNMIVQPWSA-N
MW449.40 g/mol
LogP3.35
Rot. Bonds8

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

1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-tert-butylurea (PubChem CID 90210447) has the molecular formula C20H31Cl2FN4O2 and a molecular weight of 449.40 g/mol. Its IUPAC name is 1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-tert-butylurea.

Molecular Properties

Compound Name1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-tert-butylurea
PubChem CID90210447
Molecular FormulaC20H31Cl2FN4O2
Molecular Weight449.40 g/mol
Exact Mass448.18
IUPAC Name1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-tert-butylurea
SMILESCC(C)(C)NC(=O)N[C@@H]1C[C@@H](COCc2c(Cl)cccc2Cl)N(C[C@@H](F)CN)C1
InChIInChI=1S/C20H31Cl2FN4O2/c1-20(2,3)26-19(28)25-14-7-15(27(10-14)9-13(23)8-24)11-29-12-16-17(21)5-4-6-18(16)22/h4-6,13-15H,7-12,24H2,1-3H3,(H2,25,26,28)/t13-,14+,15-/m0/s1
InChIKeyUZQHSWMNCMZUMR-ZNMIVQPWSA-N
XLogP3.35
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.40
LogP ≤ 53.35
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-tert-butylurea?
The IUPAC name of 1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-tert-butylurea (CID 90210447) is 1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-tert-butylurea.
What is the SMILES notation for 1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-tert-butylurea?
The canonical SMILES for 1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-tert-butylurea is CC(C)(C)NC(=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-tert-butylurea?
The InChIKey is UZQHSWMNCMZUMR-ZNMIVQPWSA-N. The full InChI is InChI=1S/C20H31Cl2FN4O2/c1-20(2,3)26-19(28)25-14-7-15(27(10-14)9-13(23)8-24)11-29-12-16-17(21)5-4-6-18(16)22/h4-6,13-15H,7-12,24H2,1-3H3,(H2,25,26,28)/t13-,14+,15-/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-tert-butylurea?
1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-tert-butylurea has a molecular weight of 449.40 g/mol, XLogP of 3.35, 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-tert-butylurea is sourced from PubChem (CID 90210447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).