ethyl 2-[1-[[(2S,4R)-4-aminopyrrolidine-2-carbonyl]amino]cyclohexyl]acetate

C15H27N3O3 — CID 56718696

IUPACethyl 2-[1-[[(2S,4R)-4-aminopyrrolidine-2-carbonyl]amino]cyclohexyl]acetate
SMILESCCOC(=O)CC1(NC(=O)[C@@H]2C[C@@H](N)CN2)CCCCC1
InChIInChI=1S/C15H27N3O3/c1-2-21-13(19)9-15(6-4-3-5-7-15)18-14(20)12-8-11(16)10-17-12/h11-12,17H,2-10,16H2,1H3,(H,18,20)/t11-,12+/m1/s1
InChIKeySFAUMSLRLFMJLD-NEPJUHHUSA-N
MW297.40 g/mol
LogP0.45
Rot. Bonds5

About ethyl 2-[1-[[(2S,4R)-4-aminopyrrolidine-2-carbonyl]amino]cyclohexyl]acetate

ethyl 2-[1-[[(2S,4R)-4-aminopyrrolidine-2-carbonyl]amino]cyclohexyl]acetate (PubChem CID 56718696) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is ethyl 2-[1-[[(2S,4R)-4-aminopyrrolidine-2-carbonyl]amino]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[[(2S,4R)-4-aminopyrrolidine-2-carbonyl]amino]cyclohexyl]acetate
PubChem CID56718696
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Nameethyl 2-[1-[[(2S,4R)-4-aminopyrrolidine-2-carbonyl]amino]cyclohexyl]acetate
SMILESCCOC(=O)CC1(NC(=O)[C@@H]2C[C@@H](N)CN2)CCCCC1
InChIInChI=1S/C15H27N3O3/c1-2-21-13(19)9-15(6-4-3-5-7-15)18-14(20)12-8-11(16)10-17-12/h11-12,17H,2-10,16H2,1H3,(H,18,20)/t11-,12+/m1/s1
InChIKeySFAUMSLRLFMJLD-NEPJUHHUSA-N
XLogP0.45
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[[(2S,4R)-4-aminopyrrolidine-2-carbonyl]amino]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[1-[[(2S,4R)-4-aminopyrrolidine-2-carbonyl]amino]cyclohexyl]acetate (CID 56718696) is ethyl 2-[1-[[(2S,4R)-4-aminopyrrolidine-2-carbonyl]amino]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[1-[[(2S,4R)-4-aminopyrrolidine-2-carbonyl]amino]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[1-[[(2S,4R)-4-aminopyrrolidine-2-carbonyl]amino]cyclohexyl]acetate is CCOC(=O)CC1(NC(=O)[C@@H]2C[C@@H](N)CN2)CCCCC1.
What is the InChIKey of ethyl 2-[1-[[(2S,4R)-4-aminopyrrolidine-2-carbonyl]amino]cyclohexyl]acetate?
The InChIKey is SFAUMSLRLFMJLD-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-2-21-13(19)9-15(6-4-3-5-7-15)18-14(20)12-8-11(16)10-17-12/h11-12,17H,2-10,16H2,1H3,(H,18,20)/t11-,12+/m1/s1.
What are the key properties of ethyl 2-[1-[[(2S,4R)-4-aminopyrrolidine-2-carbonyl]amino]cyclohexyl]acetate?
ethyl 2-[1-[[(2S,4R)-4-aminopyrrolidine-2-carbonyl]amino]cyclohexyl]acetate has a molecular weight of 297.40 g/mol, XLogP of 0.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[[(2S,4R)-4-aminopyrrolidine-2-carbonyl]amino]cyclohexyl]acetate is sourced from PubChem (CID 56718696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).