(4-nitrophenyl)methyl N-[1-[[(2S,3aS,4S,5S)-2,4-diphenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-5-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate

C35H40N4O5 — CID 10008665

IUPAC(4-nitrophenyl)methyl N-[1-[[(2S,3aS,4S,5S)-2,4-diphenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-5-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@H]2CN3O[C@H](c4ccccc4)C[C@H]3[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C35H40N4O5/c1-2-19-37(35(40)43-25-26-13-15-31(16-14-26)39(41)42)30-17-20-36(21-18-30)23-29-24-38-32(34(29)28-11-7-4-8-12-28)22-33(44-38)27-9-5-3-6-10-27/h2-16,29-30,32-34H,1,17-25H2/t29-,32-,33-,34+/m0/s1
InChIKeyPTAWGYLKONHXLB-TUONYQKMSA-N
MW596.73 g/mol
LogP6.34
Rot. Bonds10

About (4-nitrophenyl)methyl N-[1-[[(2S,3aS,4S,5S)-2,4-diphenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-5-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate

(4-nitrophenyl)methyl N-[1-[[(2S,3aS,4S,5S)-2,4-diphenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-5-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate (PubChem CID 10008665) has the molecular formula C35H40N4O5 and a molecular weight of 596.73 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-[1-[[(2S,3aS,4S,5S)-2,4-diphenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-5-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N-[1-[[(2S,3aS,4S,5S)-2,4-diphenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-5-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
PubChem CID10008665
Molecular FormulaC35H40N4O5
Molecular Weight596.73 g/mol
Exact Mass596.30
IUPAC Name(4-nitrophenyl)methyl N-[1-[[(2S,3aS,4S,5S)-2,4-diphenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-5-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@H]2CN3O[C@H](c4ccccc4)C[C@H]3[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C35H40N4O5/c1-2-19-37(35(40)43-25-26-13-15-31(16-14-26)39(41)42)30-17-20-36(21-18-30)23-29-24-38-32(34(29)28-11-7-4-8-12-28)22-33(44-38)27-9-5-3-6-10-27/h2-16,29-30,32-34H,1,17-25H2/t29-,32-,33-,34+/m0/s1
InChIKeyPTAWGYLKONHXLB-TUONYQKMSA-N
XLogP6.34
TPSA88.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.73
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-[1-[[(2S,3aS,4S,5S)-2,4-diphenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-5-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?
The IUPAC name of (4-nitrophenyl)methyl N-[1-[[(2S,3aS,4S,5S)-2,4-diphenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-5-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate (CID 10008665) is (4-nitrophenyl)methyl N-[1-[[(2S,3aS,4S,5S)-2,4-diphenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-5-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate.
What is the SMILES notation for (4-nitrophenyl)methyl N-[1-[[(2S,3aS,4S,5S)-2,4-diphenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-5-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?
The canonical SMILES for (4-nitrophenyl)methyl N-[1-[[(2S,3aS,4S,5S)-2,4-diphenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-5-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@H]2CN3O[C@H](c4ccccc4)C[C@H]3[C@@H]2c2ccccc2)CC1.
What is the InChIKey of (4-nitrophenyl)methyl N-[1-[[(2S,3aS,4S,5S)-2,4-diphenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-5-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?
The InChIKey is PTAWGYLKONHXLB-TUONYQKMSA-N. The full InChI is InChI=1S/C35H40N4O5/c1-2-19-37(35(40)43-25-26-13-15-31(16-14-26)39(41)42)30-17-20-36(21-18-30)23-29-24-38-32(34(29)28-11-7-4-8-12-28)22-33(44-38)27-9-5-3-6-10-27/h2-16,29-30,32-34H,1,17-25H2/t29-,32-,33-,34+/m0/s1.
What are the key properties of (4-nitrophenyl)methyl N-[1-[[(2S,3aS,4S,5S)-2,4-diphenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-5-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?
(4-nitrophenyl)methyl N-[1-[[(2S,3aS,4S,5S)-2,4-diphenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-5-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate has a molecular weight of 596.73 g/mol, XLogP of 6.34, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl N-[1-[[(2S,3aS,4S,5S)-2,4-diphenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-5-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 10008665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).