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

C21H34Cl2N4O2 — CID 89492920

IUPAC1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-tert-butylurea
SMILESC[C@@H](CN)CN1C[C@H](NC(=O)NC(C)(C)C)C[C@H]1COCc1c(Cl)cccc1Cl
InChIInChI=1S/C21H34Cl2N4O2/c1-14(9-24)10-27-11-15(25-20(28)26-21(2,3)4)8-16(27)12-29-13-17-18(22)6-5-7-19(17)23/h5-7,14-16H,8-13,24H2,1-4H3,(H2,25,26,28)/t14-,15+,16-/m0/s1
InChIKeyXHJDHLRIMIOTJL-XHSDSOJGSA-N
MW445.44 g/mol
LogP3.65
Rot. Bonds8

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

1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-tert-butylurea (PubChem CID 89492920) has the molecular formula C21H34Cl2N4O2 and a molecular weight of 445.44 g/mol. Its IUPAC name is 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-tert-butylurea.

Molecular Properties

Compound Name1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-tert-butylurea
PubChem CID89492920
Molecular FormulaC21H34Cl2N4O2
Molecular Weight445.44 g/mol
Exact Mass444.21
IUPAC Name1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-tert-butylurea
SMILESC[C@@H](CN)CN1C[C@H](NC(=O)NC(C)(C)C)C[C@H]1COCc1c(Cl)cccc1Cl
InChIInChI=1S/C21H34Cl2N4O2/c1-14(9-24)10-27-11-15(25-20(28)26-21(2,3)4)8-16(27)12-29-13-17-18(22)6-5-7-19(17)23/h5-7,14-16H,8-13,24H2,1-4H3,(H2,25,26,28)/t14-,15+,16-/m0/s1
InChIKeyXHJDHLRIMIOTJL-XHSDSOJGSA-N
XLogP3.65
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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
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
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
1-[(3R,5R)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-methylurea
CID 90212423
1-tert-butyl-3-[(3R,5S)-5-[(2,6-dichlorophenyl)methoxymethyl]-1-[(2S)-2-methylbutyl]pyrrolidin-3-yl]urea
CID 118591719
1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-methylurea
CID 118591813

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-tert-butylurea?
The IUPAC name of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-tert-butylurea (CID 89492920) is 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-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-methylpropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-tert-butylurea?
The canonical SMILES for 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-tert-butylurea is C[C@@H](CN)CN1C[C@H](NC(=O)NC(C)(C)C)C[C@H]1COCc1c(Cl)cccc1Cl.
What is the InChIKey of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-tert-butylurea?
The InChIKey is XHJDHLRIMIOTJL-XHSDSOJGSA-N. The full InChI is InChI=1S/C21H34Cl2N4O2/c1-14(9-24)10-27-11-15(25-20(28)26-21(2,3)4)8-16(27)12-29-13-17-18(22)6-5-7-19(17)23/h5-7,14-16H,8-13,24H2,1-4H3,(H2,25,26,28)/t14-,15+,16-/m0/s1.
What are the key properties of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-tert-butylurea?
1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-tert-butylurea has a molecular weight of 445.44 g/mol, XLogP of 3.65, 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-methylpropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-tert-butylurea is sourced from PubChem (CID 89492920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).