cis-methyl (1R,2S)-2-[[4-[[(3R,5S)-1,5-dimethylpyrrolidine-3-carbonyl]amino]cyclohexyl]-methylcarbamoyl]cyclopropane-1-carboxylate

C20H33N3O4 — CID 167784509

IUPACcis-methyl (1R,2S)-2-[[4-[[(3R,5S)-1,5-dimethylpyrrolidine-3-carbonyl]amino]cyclohexyl]-methylcarbamoyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]1C(=O)N(C)C1CCC(NC(=O)[C@@H]2C[C@H](C)N(C)C2)CC1
InChIInChI=1S/C20H33N3O4/c1-12-9-13(11-22(12)2)18(24)21-14-5-7-15(8-6-14)23(3)19(25)16-10-17(16)20(26)27-4/h12-17H,5-11H2,1-4H3,(H,21,24)/t12-,13+,14?,15?,16-,17+/m0/s1
InChIKeyZBJDRMQEHKVPFP-LWXVXRBKSA-N
MW379.50 g/mol
LogP1.02
Rot. Bonds5

About cis-methyl (1R,2S)-2-[[4-[[(3R,5S)-1,5-dimethylpyrrolidine-3-carbonyl]amino]cyclohexyl]-methylcarbamoyl]cyclopropane-1-carboxylate

cis-methyl (1R,2S)-2-[[4-[[(3R,5S)-1,5-dimethylpyrrolidine-3-carbonyl]amino]cyclohexyl]-methylcarbamoyl]cyclopropane-1-carboxylate (PubChem CID 167784509) has the molecular formula C20H33N3O4 and a molecular weight of 379.50 g/mol. Its IUPAC name is cis-methyl (1R,2S)-2-[[4-[[(3R,5S)-1,5-dimethylpyrrolidine-3-carbonyl]amino]cyclohexyl]-methylcarbamoyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2S)-2-[[4-[[(3R,5S)-1,5-dimethylpyrrolidine-3-carbonyl]amino]cyclohexyl]-methylcarbamoyl]cyclopropane-1-carboxylate
PubChem CID167784509
Molecular FormulaC20H33N3O4
Molecular Weight379.50 g/mol
Exact Mass379.25
IUPAC Namecis-methyl (1R,2S)-2-[[4-[[(3R,5S)-1,5-dimethylpyrrolidine-3-carbonyl]amino]cyclohexyl]-methylcarbamoyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]1C(=O)N(C)C1CCC(NC(=O)[C@@H]2C[C@H](C)N(C)C2)CC1
InChIInChI=1S/C20H33N3O4/c1-12-9-13(11-22(12)2)18(24)21-14-5-7-15(8-6-14)23(3)19(25)16-10-17(16)20(26)27-4/h12-17H,5-11H2,1-4H3,(H,21,24)/t12-,13+,14?,15?,16-,17+/m0/s1
InChIKeyZBJDRMQEHKVPFP-LWXVXRBKSA-N
XLogP1.02
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2S)-2-[[4-[[(3R,5S)-1,5-dimethylpyrrolidine-3-carbonyl]amino]cyclohexyl]-methylcarbamoyl]cyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2S)-2-[[4-[[(3R,5S)-1,5-dimethylpyrrolidine-3-carbonyl]amino]cyclohexyl]-methylcarbamoyl]cyclopropane-1-carboxylate (CID 167784509) is cis-methyl (1R,2S)-2-[[4-[[(3R,5S)-1,5-dimethylpyrrolidine-3-carbonyl]amino]cyclohexyl]-methylcarbamoyl]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2S)-2-[[4-[[(3R,5S)-1,5-dimethylpyrrolidine-3-carbonyl]amino]cyclohexyl]-methylcarbamoyl]cyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2S)-2-[[4-[[(3R,5S)-1,5-dimethylpyrrolidine-3-carbonyl]amino]cyclohexyl]-methylcarbamoyl]cyclopropane-1-carboxylate is COC(=O)[C@@H]1C[C@@H]1C(=O)N(C)C1CCC(NC(=O)[C@@H]2C[C@H](C)N(C)C2)CC1.
What is the InChIKey of cis-methyl (1R,2S)-2-[[4-[[(3R,5S)-1,5-dimethylpyrrolidine-3-carbonyl]amino]cyclohexyl]-methylcarbamoyl]cyclopropane-1-carboxylate?
The InChIKey is ZBJDRMQEHKVPFP-LWXVXRBKSA-N. The full InChI is InChI=1S/C20H33N3O4/c1-12-9-13(11-22(12)2)18(24)21-14-5-7-15(8-6-14)23(3)19(25)16-10-17(16)20(26)27-4/h12-17H,5-11H2,1-4H3,(H,21,24)/t12-,13+,14?,15?,16-,17+/m0/s1.
What are the key properties of cis-methyl (1R,2S)-2-[[4-[[(3R,5S)-1,5-dimethylpyrrolidine-3-carbonyl]amino]cyclohexyl]-methylcarbamoyl]cyclopropane-1-carboxylate?
cis-methyl (1R,2S)-2-[[4-[[(3R,5S)-1,5-dimethylpyrrolidine-3-carbonyl]amino]cyclohexyl]-methylcarbamoyl]cyclopropane-1-carboxylate has a molecular weight of 379.50 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2S)-2-[[4-[[(3R,5S)-1,5-dimethylpyrrolidine-3-carbonyl]amino]cyclohexyl]-methylcarbamoyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 167784509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).