1-tert-butyl-3-[(3R,5S)-5-[(2,6-dichlorophenyl)methoxymethyl]-1-[(2S)-2-methylbutyl]pyrrolidin-3-yl]urea

C22H35Cl2N3O2 — CID 118591719

IUPAC1-tert-butyl-3-[(3R,5S)-5-[(2,6-dichlorophenyl)methoxymethyl]-1-[(2S)-2-methylbutyl]pyrrolidin-3-yl]urea
SMILESCC[C@H](C)CN1C[C@H](NC(=O)NC(C)(C)C)C[C@H]1COCc1c(Cl)cccc1Cl
InChIInChI=1S/C22H35Cl2N3O2/c1-6-15(2)11-27-12-16(25-21(28)26-22(3,4)5)10-17(27)13-29-14-18-19(23)8-7-9-20(18)24/h7-9,15-17H,6,10-14H2,1-5H3,(H2,25,26,28)/t15-,16+,17-/m0/s1
InChIKeyFFAIXEMRJKUICG-BBWFWOEESA-N
MW444.45 g/mol
LogP5.10
Rot. Bonds8

About 1-tert-butyl-3-[(3R,5S)-5-[(2,6-dichlorophenyl)methoxymethyl]-1-[(2S)-2-methylbutyl]pyrrolidin-3-yl]urea

1-tert-butyl-3-[(3R,5S)-5-[(2,6-dichlorophenyl)methoxymethyl]-1-[(2S)-2-methylbutyl]pyrrolidin-3-yl]urea (PubChem CID 118591719) has the molecular formula C22H35Cl2N3O2 and a molecular weight of 444.45 g/mol. Its IUPAC name is 1-tert-butyl-3-[(3R,5S)-5-[(2,6-dichlorophenyl)methoxymethyl]-1-[(2S)-2-methylbutyl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[(3R,5S)-5-[(2,6-dichlorophenyl)methoxymethyl]-1-[(2S)-2-methylbutyl]pyrrolidin-3-yl]urea
PubChem CID118591719
Molecular FormulaC22H35Cl2N3O2
Molecular Weight444.45 g/mol
Exact Mass443.21
IUPAC Name1-tert-butyl-3-[(3R,5S)-5-[(2,6-dichlorophenyl)methoxymethyl]-1-[(2S)-2-methylbutyl]pyrrolidin-3-yl]urea
SMILESCC[C@H](C)CN1C[C@H](NC(=O)NC(C)(C)C)C[C@H]1COCc1c(Cl)cccc1Cl
InChIInChI=1S/C22H35Cl2N3O2/c1-6-15(2)11-27-12-16(25-21(28)26-22(3,4)5)10-17(27)13-29-14-18-19(23)8-7-9-20(18)24/h7-9,15-17H,6,10-14H2,1-5H3,(H2,25,26,28)/t15-,16+,17-/m0/s1
InChIKeyFFAIXEMRJKUICG-BBWFWOEESA-N
XLogP5.10
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.45
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-tert-butylurea
CID 90210447
1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-methylurea
CID 90212616
1-[(2S,6R)-4-[(2S)-3-amino-2-fluoropropyl]-2-[(2,6-dichlorophenyl)methoxy]-4-azaspiro[2.4]heptan-6-yl]-3-methylurea
CID 144492908
3-[(2-chlorophenyl)methoxy]-N-propan-2-ylpiperidine-1-carboxamide
CID 46743863
2-[(2-chlorophenyl)methoxy]-N-methyl-N-(pyrrolidin-3-yl)acetamide
CID 121575935
methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(3R,4S)-4-(2-methylpropyl)pyrrolidin-3-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 59201501
methyl N-[2-[(3-chlorophenyl)-[1-[[4-(2-methylpropyl)pyrrolidin-3-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 68002224
methyl N-[2-[(3-chlorophenyl)-[(3R)-1-[[(3R,4R)-4-(2-methylpropyl)pyrrolidin-3-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 68713785
methyl N-[(3R,5S)-5-[(4-chlorophenyl)methoxymethyl]pyrrolidin-3-yl]carbamate
CID 69725317
1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-tert-butylurea
CID 89492920
1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-propan-2-ylurea
CID 89494765
1-[(3R,5R)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-tert-butylurea
CID 90210441

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(3R,5S)-5-[(2,6-dichlorophenyl)methoxymethyl]-1-[(2S)-2-methylbutyl]pyrrolidin-3-yl]urea?
The IUPAC name of 1-tert-butyl-3-[(3R,5S)-5-[(2,6-dichlorophenyl)methoxymethyl]-1-[(2S)-2-methylbutyl]pyrrolidin-3-yl]urea (CID 118591719) is 1-tert-butyl-3-[(3R,5S)-5-[(2,6-dichlorophenyl)methoxymethyl]-1-[(2S)-2-methylbutyl]pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[(3R,5S)-5-[(2,6-dichlorophenyl)methoxymethyl]-1-[(2S)-2-methylbutyl]pyrrolidin-3-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[(3R,5S)-5-[(2,6-dichlorophenyl)methoxymethyl]-1-[(2S)-2-methylbutyl]pyrrolidin-3-yl]urea is CC[C@H](C)CN1C[C@H](NC(=O)NC(C)(C)C)C[C@H]1COCc1c(Cl)cccc1Cl.
What is the InChIKey of 1-tert-butyl-3-[(3R,5S)-5-[(2,6-dichlorophenyl)methoxymethyl]-1-[(2S)-2-methylbutyl]pyrrolidin-3-yl]urea?
The InChIKey is FFAIXEMRJKUICG-BBWFWOEESA-N. The full InChI is InChI=1S/C22H35Cl2N3O2/c1-6-15(2)11-27-12-16(25-21(28)26-22(3,4)5)10-17(27)13-29-14-18-19(23)8-7-9-20(18)24/h7-9,15-17H,6,10-14H2,1-5H3,(H2,25,26,28)/t15-,16+,17-/m0/s1.
What are the key properties of 1-tert-butyl-3-[(3R,5S)-5-[(2,6-dichlorophenyl)methoxymethyl]-1-[(2S)-2-methylbutyl]pyrrolidin-3-yl]urea?
1-tert-butyl-3-[(3R,5S)-5-[(2,6-dichlorophenyl)methoxymethyl]-1-[(2S)-2-methylbutyl]pyrrolidin-3-yl]urea has a molecular weight of 444.45 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(3R,5S)-5-[(2,6-dichlorophenyl)methoxymethyl]-1-[(2S)-2-methylbutyl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 118591719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).