3-[2-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,1-dimethylurea

C16H24N4O3 — CID 72860079

IUPAC3-[2-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,1-dimethylurea
SMILESCOc1cccc([C@H]2CN(C(=O)CNC(=O)N(C)C)C[C@@H]2N)c1
InChIInChI=1S/C16H24N4O3/c1-19(2)16(22)18-8-15(21)20-9-13(14(17)10-20)11-5-4-6-12(7-11)23-3/h4-7,13-14H,8-10,17H2,1-3H3,(H,18,22)/t13-,14+/m1/s1
InChIKeyXXRNGPYOLHIMCV-KGLIPLIRSA-N
MW320.39 g/mol
LogP0.22
Rot. Bonds4

About 3-[2-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,1-dimethylurea

3-[2-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,1-dimethylurea (PubChem CID 72860079) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-[2-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,1-dimethylurea
PubChem CID72860079
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name3-[2-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,1-dimethylurea
SMILESCOc1cccc([C@H]2CN(C(=O)CNC(=O)N(C)C)C[C@@H]2N)c1
InChIInChI=1S/C16H24N4O3/c1-19(2)16(22)18-8-15(21)20-9-13(14(17)10-20)11-5-4-6-12(7-11)23-3/h4-7,13-14H,8-10,17H2,1-3H3,(H,18,22)/t13-,14+/m1/s1
InChIKeyXXRNGPYOLHIMCV-KGLIPLIRSA-N
XLogP0.22
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,1-dimethylurea (CID 72860079) is 3-[2-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,1-dimethylurea is COc1cccc([C@H]2CN(C(=O)CNC(=O)N(C)C)C[C@@H]2N)c1.
What is the InChIKey of 3-[2-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,1-dimethylurea?
The InChIKey is XXRNGPYOLHIMCV-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-19(2)16(22)18-8-15(21)20-9-13(14(17)10-20)11-5-4-6-12(7-11)23-3/h4-7,13-14H,8-10,17H2,1-3H3,(H,18,22)/t13-,14+/m1/s1.
What are the key properties of 3-[2-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,1-dimethylurea?
3-[2-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,1-dimethylurea has a molecular weight of 320.39 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,1-dimethylurea is sourced from PubChem (CID 72860079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).