methyl (2S,4R)-4-[(2,5-dimethylphenyl)carbamoylamino]-1-methylpyrrolidine-2-carboxylate

C16H23N3O3 — CID 50976126

IUPACmethyl (2S,4R)-4-[(2,5-dimethylphenyl)carbamoylamino]-1-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)Nc2cc(C)ccc2C)CN1C
InChIInChI=1S/C16H23N3O3/c1-10-5-6-11(2)13(7-10)18-16(21)17-12-8-14(15(20)22-4)19(3)9-12/h5-7,12,14H,8-9H2,1-4H3,(H2,17,18,21)/t12-,14+/m1/s1
InChIKeyNHUIOWIXHIBFQD-OCCSQVGLSA-N
MW305.38 g/mol
LogP1.67
Rot. Bonds3

About methyl (2S,4R)-4-[(2,5-dimethylphenyl)carbamoylamino]-1-methylpyrrolidine-2-carboxylate

methyl (2S,4R)-4-[(2,5-dimethylphenyl)carbamoylamino]-1-methylpyrrolidine-2-carboxylate (PubChem CID 50976126) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is methyl (2S,4R)-4-[(2,5-dimethylphenyl)carbamoylamino]-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[(2,5-dimethylphenyl)carbamoylamino]-1-methylpyrrolidine-2-carboxylate
PubChem CID50976126
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Namemethyl (2S,4R)-4-[(2,5-dimethylphenyl)carbamoylamino]-1-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)Nc2cc(C)ccc2C)CN1C
InChIInChI=1S/C16H23N3O3/c1-10-5-6-11(2)13(7-10)18-16(21)17-12-8-14(15(20)22-4)19(3)9-12/h5-7,12,14H,8-9H2,1-4H3,(H2,17,18,21)/t12-,14+/m1/s1
InChIKeyNHUIOWIXHIBFQD-OCCSQVGLSA-N
XLogP1.67
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[(2,5-dimethylphenyl)carbamoylamino]-1-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[(2,5-dimethylphenyl)carbamoylamino]-1-methylpyrrolidine-2-carboxylate (CID 50976126) is methyl (2S,4R)-4-[(2,5-dimethylphenyl)carbamoylamino]-1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[(2,5-dimethylphenyl)carbamoylamino]-1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[(2,5-dimethylphenyl)carbamoylamino]-1-methylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](NC(=O)Nc2cc(C)ccc2C)CN1C.
What is the InChIKey of methyl (2S,4R)-4-[(2,5-dimethylphenyl)carbamoylamino]-1-methylpyrrolidine-2-carboxylate?
The InChIKey is NHUIOWIXHIBFQD-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-10-5-6-11(2)13(7-10)18-16(21)17-12-8-14(15(20)22-4)19(3)9-12/h5-7,12,14H,8-9H2,1-4H3,(H2,17,18,21)/t12-,14+/m1/s1.
What are the key properties of methyl (2S,4R)-4-[(2,5-dimethylphenyl)carbamoylamino]-1-methylpyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[(2,5-dimethylphenyl)carbamoylamino]-1-methylpyrrolidine-2-carboxylate has a molecular weight of 305.38 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[(2,5-dimethylphenyl)carbamoylamino]-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 50976126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).