ethyl 2-[4-[4-[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]phenyl]acetate

C30H33N3O5 — CID 71266252

IUPACethyl 2-[4-[4-[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N2CCN(C(=O)[C@H](NC(=O)OCc3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C30H33N3O5/c1-2-37-27(34)21-23-13-15-26(16-14-23)32-17-19-33(20-18-32)29(35)28(25-11-7-4-8-12-25)31-30(36)38-22-24-9-5-3-6-10-24/h3-16,28H,2,17-22H2,1H3,(H,31,36)/t28-/m1/s1
InChIKeyHBCILOIHOBUDNM-MUUNZHRXSA-N
MW515.61 g/mol
LogP4.11
Rot. Bonds9

About ethyl 2-[4-[4-[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]phenyl]acetate

ethyl 2-[4-[4-[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]phenyl]acetate (PubChem CID 71266252) has the molecular formula C30H33N3O5 and a molecular weight of 515.61 g/mol. Its IUPAC name is ethyl 2-[4-[4-[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]phenyl]acetate
PubChem CID71266252
Molecular FormulaC30H33N3O5
Molecular Weight515.61 g/mol
Exact Mass515.24
IUPAC Nameethyl 2-[4-[4-[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N2CCN(C(=O)[C@H](NC(=O)OCc3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C30H33N3O5/c1-2-37-27(34)21-23-13-15-26(16-14-23)32-17-19-33(20-18-32)29(35)28(25-11-7-4-8-12-25)31-30(36)38-22-24-9-5-3-6-10-24/h3-16,28H,2,17-22H2,1H3,(H,31,36)/t28-/m1/s1
InChIKeyHBCILOIHOBUDNM-MUUNZHRXSA-N
XLogP4.11
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[4-[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]phenyl]acetate with MolForge

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Related Compounds

benzyl N-[(2S)-1-oxo-1-[4-[4-(2-oxopropyl)phenyl]piperazin-1-yl]propan-2-yl]carbamate
CID 89449308
ethyl N-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl]carbamate
CID 110286950
2-[4-[4-[(3E)-3-ethenyl-2-(phenylmethoxycarbonylamino)hexa-3,5-dienoyl]piperazin-1-yl]phenyl]acetic acid
CID 144534143
ethyl 2-[4-(phenylmethoxycarbonylcarbamoyl)phenyl]acetate
CID 70059375
ethyl N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxo-1-phenylethyl]carbamate
CID 85295930
ethyl 2-[methyl-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]acetate
CID 141172480
ethyl (1E)-N-hydroxy-2-phenyl-2-(phenylmethoxycarbonylamino)ethanimidate
CID 101141605
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
(2S)-1-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 126679483
benzyl N-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamate
CID 93481132
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 42898609
1-[4-(4-ethoxyphenyl)piperazin-1-yl]-2-phenylethanone
CID 113077436

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[4-[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]phenyl]acetate (CID 71266252) is ethyl 2-[4-[4-[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[4-[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[4-[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]phenyl]acetate is CCOC(=O)Cc1ccc(N2CCN(C(=O)[C@H](NC(=O)OCc3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of ethyl 2-[4-[4-[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]phenyl]acetate?
The InChIKey is HBCILOIHOBUDNM-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H33N3O5/c1-2-37-27(34)21-23-13-15-26(16-14-23)32-17-19-33(20-18-32)29(35)28(25-11-7-4-8-12-25)31-30(36)38-22-24-9-5-3-6-10-24/h3-16,28H,2,17-22H2,1H3,(H,31,36)/t28-/m1/s1.
What are the key properties of ethyl 2-[4-[4-[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]phenyl]acetate?
ethyl 2-[4-[4-[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]phenyl]acetate has a molecular weight of 515.61 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]phenyl]acetate is sourced from PubChem (CID 71266252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).