methyl (2S,4S)-4-acetamido-1-(cyclohexylmethyl)pyrrolidine-2-carboxylate

C15H26N2O3 — CID 42429826

IUPACmethyl (2S,4S)-4-acetamido-1-(cyclohexylmethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(C)=O)CN1CC1CCCCC1
InChIInChI=1S/C15H26N2O3/c1-11(18)16-13-8-14(15(19)20-2)17(10-13)9-12-6-4-3-5-7-12/h12-14H,3-10H2,1-2H3,(H,16,18)/t13-,14-/m0/s1
InChIKeyIHISVVYQHDDHMR-KBPBESRZSA-N
MW282.38 g/mol
LogP1.32
Rot. Bonds4

About methyl (2S,4S)-4-acetamido-1-(cyclohexylmethyl)pyrrolidine-2-carboxylate

methyl (2S,4S)-4-acetamido-1-(cyclohexylmethyl)pyrrolidine-2-carboxylate (PubChem CID 42429826) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is methyl (2S,4S)-4-acetamido-1-(cyclohexylmethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-acetamido-1-(cyclohexylmethyl)pyrrolidine-2-carboxylate
PubChem CID42429826
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Namemethyl (2S,4S)-4-acetamido-1-(cyclohexylmethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(C)=O)CN1CC1CCCCC1
InChIInChI=1S/C15H26N2O3/c1-11(18)16-13-8-14(15(19)20-2)17(10-13)9-12-6-4-3-5-7-12/h12-14H,3-10H2,1-2H3,(H,16,18)/t13-,14-/m0/s1
InChIKeyIHISVVYQHDDHMR-KBPBESRZSA-N
XLogP1.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-acetamido-1-(cyclohexylmethyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-acetamido-1-(cyclohexylmethyl)pyrrolidine-2-carboxylate (CID 42429826) is methyl (2S,4S)-4-acetamido-1-(cyclohexylmethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-acetamido-1-(cyclohexylmethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-acetamido-1-(cyclohexylmethyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](NC(C)=O)CN1CC1CCCCC1.
What is the InChIKey of methyl (2S,4S)-4-acetamido-1-(cyclohexylmethyl)pyrrolidine-2-carboxylate?
The InChIKey is IHISVVYQHDDHMR-KBPBESRZSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-11(18)16-13-8-14(15(19)20-2)17(10-13)9-12-6-4-3-5-7-12/h12-14H,3-10H2,1-2H3,(H,16,18)/t13-,14-/m0/s1.
What are the key properties of methyl (2S,4S)-4-acetamido-1-(cyclohexylmethyl)pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-acetamido-1-(cyclohexylmethyl)pyrrolidine-2-carboxylate has a molecular weight of 282.38 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-acetamido-1-(cyclohexylmethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 42429826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).