[(3S)-1-methylpyrrolidin-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate

C18H26N2O4 — CID 118135582

IUPAC[(3S)-1-methylpyrrolidin-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
SMILESCN1CC[C@H](OC(=O)C(NC(=O)OC(C)(C)C)c2ccccc2)C1
InChIInChI=1S/C18H26N2O4/c1-18(2,3)24-17(22)19-15(13-8-6-5-7-9-13)16(21)23-14-10-11-20(4)12-14/h5-9,14-15H,10-12H2,1-4H3,(H,19,22)/t14-,15?/m0/s1
InChIKeySUGUABCTYNYVJV-MLCCFXAWSA-N
MW334.42 g/mol
LogP2.50
Rot. Bonds4

About [(3S)-1-methylpyrrolidin-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate

[(3S)-1-methylpyrrolidin-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate (PubChem CID 118135582) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is [(3S)-1-methylpyrrolidin-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate.

Molecular Properties

Compound Name[(3S)-1-methylpyrrolidin-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
PubChem CID118135582
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name[(3S)-1-methylpyrrolidin-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
SMILESCN1CC[C@H](OC(=O)C(NC(=O)OC(C)(C)C)c2ccccc2)C1
InChIInChI=1S/C18H26N2O4/c1-18(2,3)24-17(22)19-15(13-8-6-5-7-9-13)16(21)23-14-10-11-20(4)12-14/h5-9,14-15H,10-12H2,1-4H3,(H,19,22)/t14-,15?/m0/s1
InChIKeySUGUABCTYNYVJV-MLCCFXAWSA-N
XLogP2.50
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S)-1-methylpyrrolidin-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate with MolForge

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 67425060
[(3S)-1-methylpyrrolidin-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156835543
1-azabicyclo[2.2.2]octan-3-yl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetate
CID 67605948
[(3R)-1-azabicyclo[3.3.1]nonan-3-yl] 2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 131968580
tert-butyl N-[2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]carbamate
CID 110605984
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
[(3R)-1-methylpiperidin-3-yl] 2,2-diphenylacetate
CID 769610
tert-butyl N-(2-hydrazinyl-2-oxo-1-phenylethyl)carbamate
CID 546260
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetic acid
CID 90120378
tert-butyl (2S)-2-[[(2S)-2-[(2-cyclopropylacetyl)amino]-2-phenylacetyl]amino]-2-phenylacetate
CID 140999655
1-azabicyclo[2.2.2]octan-3-yl 2-(methoxycarbonylamino)-2-phenylacetate
CID 67607569
tert-butyl N-(3,3-dimethyl-2-oxo-1-phenylbutyl)carbamate
CID 15864552

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-methylpyrrolidin-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
The IUPAC name of [(3S)-1-methylpyrrolidin-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate (CID 118135582) is [(3S)-1-methylpyrrolidin-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate.
What is the SMILES notation for [(3S)-1-methylpyrrolidin-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
The canonical SMILES for [(3S)-1-methylpyrrolidin-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate is CN1CC[C@H](OC(=O)C(NC(=O)OC(C)(C)C)c2ccccc2)C1.
What is the InChIKey of [(3S)-1-methylpyrrolidin-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
The InChIKey is SUGUABCTYNYVJV-MLCCFXAWSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-18(2,3)24-17(22)19-15(13-8-6-5-7-9-13)16(21)23-14-10-11-20(4)12-14/h5-9,14-15H,10-12H2,1-4H3,(H,19,22)/t14-,15?/m0/s1.
What are the key properties of [(3S)-1-methylpyrrolidin-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
[(3S)-1-methylpyrrolidin-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate has a molecular weight of 334.42 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-methylpyrrolidin-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate is sourced from PubChem (CID 118135582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).