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

C18H28Cl2N4O2 — CID 118591813

IUPAC1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-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](C)CN)C1
InChIInChI=1S/C18H28Cl2N4O2/c1-12(7-21)8-24-9-13(23-18(25)22-2)6-14(24)10-26-11-15-16(19)4-3-5-17(15)20/h3-5,12-14H,6-11,21H2,1-2H3,(H2,22,23,25)/t12-,13+,14-/m0/s1
InChIKeyWYJOXRXADKHBPF-MJBXVCDLSA-N
MW403.35 g/mol
LogP2.48
Rot. Bonds8

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

1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-methylurea (PubChem CID 118591813) has the molecular formula C18H28Cl2N4O2 and a molecular weight of 403.35 g/mol. Its IUPAC name is 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-methylurea.

Molecular Properties

Compound Name1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-methylurea
PubChem CID118591813
Molecular FormulaC18H28Cl2N4O2
Molecular Weight403.35 g/mol
Exact Mass402.16
IUPAC Name1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-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](C)CN)C1
InChIInChI=1S/C18H28Cl2N4O2/c1-12(7-21)8-24-9-13(23-18(25)22-2)6-14(24)10-26-11-15-16(19)4-3-5-17(15)20/h3-5,12-14H,6-11,21H2,1-2H3,(H2,22,23,25)/t12-,13+,14-/m0/s1
InChIKeyWYJOXRXADKHBPF-MJBXVCDLSA-N
XLogP2.48
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 52.48
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-methylpropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-methylurea?
The IUPAC name of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-methylurea (CID 118591813) is 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-methylurea.
What is the SMILES notation for 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-methylurea?
The canonical SMILES for 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-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](C)CN)C1.
What is the InChIKey of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-methylurea?
The InChIKey is WYJOXRXADKHBPF-MJBXVCDLSA-N. The full InChI is InChI=1S/C18H28Cl2N4O2/c1-12(7-21)8-24-9-13(23-18(25)22-2)6-14(24)10-26-11-15-16(19)4-3-5-17(15)20/h3-5,12-14H,6-11,21H2,1-2H3,(H2,22,23,25)/t12-,13+,14-/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-methylurea?
1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2,6-dichlorophenyl)methoxymethyl]pyrrolidin-3-yl]-3-methylurea has a molecular weight of 403.35 g/mol, XLogP of 2.48, 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-methylurea is sourced from PubChem (CID 118591813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).