ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetate

C19H28N2O4 — CID 135312159

IUPACethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetate
SMILESCCOC(=O)C(c1ccccc1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H28N2O4/c1-5-24-17(22)16(14-9-7-6-8-10-14)21-12-11-15(13-21)20-18(23)25-19(2,3)4/h6-10,15-16H,5,11-13H2,1-4H3,(H,20,23)
InChIKeyIGKKAPPKOSHGSH-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.89
Rot. Bonds5

About ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetate

ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetate (PubChem CID 135312159) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetate
PubChem CID135312159
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Nameethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetate
SMILESCCOC(=O)C(c1ccccc1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H28N2O4/c1-5-24-17(22)16(14-9-7-6-8-10-14)21-12-11-15(13-21)20-18(23)25-19(2,3)4/h6-10,15-16H,5,11-13H2,1-4H3,(H,20,23)
InChIKeyIGKKAPPKOSHGSH-UHFFFAOYSA-N
XLogP2.89
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetic acid
CID 124704828
2-(4-methylphenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid
CID 84819716
tert-butyl N-[(3R)-1-[(1S)-2-amino-1-(3-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 30734721
tert-butyl N-[1-[2-amino-1-(3-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 44890970
(2R)-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-thiophen-3-ylacetic acid
CID 124928954
tert-butyl N-[(3S)-1-[(1S)-2-amino-1-(2-aminophenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 124525327
tert-butyl N-[1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 44890974
tert-butyl N-(1-benzhydrylazetidin-3-yl)carbamate;hydrochloride
CID 170994169
ethyl 2-phenyl-2-(4-propan-2-ylpiperidin-1-yl)acetate
CID 106677310
(2R)-2-(1H-indol-2-yl)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid
CID 99936285
tert-butyl N-[(3R)-1-[(1S)-2-amino-1-(3-bromophenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 124929567
(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-pyridin-4-ylacetic acid
CID 124929955

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetate?
The IUPAC name of ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetate (CID 135312159) is ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetate?
The canonical SMILES for ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetate is CCOC(=O)C(c1ccccc1)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetate?
The InChIKey is IGKKAPPKOSHGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-5-24-17(22)16(14-9-7-6-8-10-14)21-12-11-15(13-21)20-18(23)25-19(2,3)4/h6-10,15-16H,5,11-13H2,1-4H3,(H,20,23).
What are the key properties of ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetate?
ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetate has a molecular weight of 348.44 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetate is sourced from PubChem (CID 135312159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).