ethyl 1-[methyl-[2-oxo-2-[[(3R)-1-phenylpyrrolidin-3-yl]methylamino]ethyl]amino]cyclohexane-1-carboxylate

C23H35N3O3 — CID 97029042

IUPACethyl 1-[methyl-[2-oxo-2-[[(3R)-1-phenylpyrrolidin-3-yl]methylamino]ethyl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(N(C)CC(=O)NC[C@H]2CCN(c3ccccc3)C2)CCCCC1
InChIInChI=1S/C23H35N3O3/c1-3-29-22(28)23(13-8-5-9-14-23)25(2)18-21(27)24-16-19-12-15-26(17-19)20-10-6-4-7-11-20/h4,6-7,10-11,19H,3,5,8-9,12-18H2,1-2H3,(H,24,27)/t19-/m1/s1
InChIKeyFZJRMTOZXBKNBE-LJQANCHMSA-N
MW401.55 g/mol
LogP2.83
Rot. Bonds8

About ethyl 1-[methyl-[2-oxo-2-[[(3R)-1-phenylpyrrolidin-3-yl]methylamino]ethyl]amino]cyclohexane-1-carboxylate

ethyl 1-[methyl-[2-oxo-2-[[(3R)-1-phenylpyrrolidin-3-yl]methylamino]ethyl]amino]cyclohexane-1-carboxylate (PubChem CID 97029042) has the molecular formula C23H35N3O3 and a molecular weight of 401.55 g/mol. Its IUPAC name is ethyl 1-[methyl-[2-oxo-2-[[(3R)-1-phenylpyrrolidin-3-yl]methylamino]ethyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[methyl-[2-oxo-2-[[(3R)-1-phenylpyrrolidin-3-yl]methylamino]ethyl]amino]cyclohexane-1-carboxylate
PubChem CID97029042
Molecular FormulaC23H35N3O3
Molecular Weight401.55 g/mol
Exact Mass401.27
IUPAC Nameethyl 1-[methyl-[2-oxo-2-[[(3R)-1-phenylpyrrolidin-3-yl]methylamino]ethyl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(N(C)CC(=O)NC[C@H]2CCN(c3ccccc3)C2)CCCCC1
InChIInChI=1S/C23H35N3O3/c1-3-29-22(28)23(13-8-5-9-14-23)25(2)18-21(27)24-16-19-12-15-26(17-19)20-10-6-4-7-11-20/h4,6-7,10-11,19H,3,5,8-9,12-18H2,1-2H3,(H,24,27)/t19-/m1/s1
InChIKeyFZJRMTOZXBKNBE-LJQANCHMSA-N
XLogP2.83
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[methyl-[2-oxo-2-[[(3R)-1-phenylpyrrolidin-3-yl]methylamino]ethyl]amino]cyclohexane-1-carboxylate with MolForge

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Related Compounds

ethyl N-[(1-phenylpyrrolidin-3-yl)methyl]carbamate
CID 110640322
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2-[cyclopropyl(2-hydroxyethyl)amino]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
CID 110899469
1-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 20827758
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CID 55831378
2-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]acetamide
CID 124786505
N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2-[(2R)-2-propan-2-ylpyrrolidin-1-yl]acetamide
CID 95143982
2-(4-aminophenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide;dihydrochloride
CID 119854864
N-ethyl-2-[(1-phenylpyrrolidin-3-yl)methylcarbamoylamino]acetamide
CID 86993830
2-[(4-methylphenyl)methylsulfanyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
CID 55621850
2-[(2R)-2-benzylpyrrolidin-1-yl]-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]acetamide
CID 124787391
2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[methyl-[2-oxo-2-[[(3R)-1-phenylpyrrolidin-3-yl]methylamino]ethyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[methyl-[2-oxo-2-[[(3R)-1-phenylpyrrolidin-3-yl]methylamino]ethyl]amino]cyclohexane-1-carboxylate (CID 97029042) is ethyl 1-[methyl-[2-oxo-2-[[(3R)-1-phenylpyrrolidin-3-yl]methylamino]ethyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[methyl-[2-oxo-2-[[(3R)-1-phenylpyrrolidin-3-yl]methylamino]ethyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[methyl-[2-oxo-2-[[(3R)-1-phenylpyrrolidin-3-yl]methylamino]ethyl]amino]cyclohexane-1-carboxylate is CCOC(=O)C1(N(C)CC(=O)NC[C@H]2CCN(c3ccccc3)C2)CCCCC1.
What is the InChIKey of ethyl 1-[methyl-[2-oxo-2-[[(3R)-1-phenylpyrrolidin-3-yl]methylamino]ethyl]amino]cyclohexane-1-carboxylate?
The InChIKey is FZJRMTOZXBKNBE-LJQANCHMSA-N. The full InChI is InChI=1S/C23H35N3O3/c1-3-29-22(28)23(13-8-5-9-14-23)25(2)18-21(27)24-16-19-12-15-26(17-19)20-10-6-4-7-11-20/h4,6-7,10-11,19H,3,5,8-9,12-18H2,1-2H3,(H,24,27)/t19-/m1/s1.
What are the key properties of ethyl 1-[methyl-[2-oxo-2-[[(3R)-1-phenylpyrrolidin-3-yl]methylamino]ethyl]amino]cyclohexane-1-carboxylate?
ethyl 1-[methyl-[2-oxo-2-[[(3R)-1-phenylpyrrolidin-3-yl]methylamino]ethyl]amino]cyclohexane-1-carboxylate has a molecular weight of 401.55 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[methyl-[2-oxo-2-[[(3R)-1-phenylpyrrolidin-3-yl]methylamino]ethyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 97029042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).