N-[(2R)-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-1-oxo-1-prop-2-enoxypropan-2-yl]-1-(9H-fluoren-9-ylmethoxy)methanimidate

C30H29N2O9- — CID 146031108

IUPACN-[(2R)-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-1-oxo-1-prop-2-enoxypropan-2-yl]-1-(9H-fluoren-9-ylmethoxy)methanimidate
SMILESC=CCOC(=O)[C@@H](COCc1cc(OC)c(OC)cc1[N+](=O)[O-])/N=C(\[O-])OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H30N2O9/c1-4-13-40-29(33)25(18-39-16-19-14-27(37-2)28(38-3)15-26(19)32(35)36)31-30(34)41-17-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h4-12,14-15,24-25H,1,13,16-18H2,2-3H3,(H,31,34)/p-1/t25-/m1/s1
InChIKeyRFPFIZBKXMAOQH-RUZDIDTESA-M
MW561.57 g/mol
LogP3.77
Rot. Bonds13

About N-[(2R)-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-1-oxo-1-prop-2-enoxypropan-2-yl]-1-(9H-fluoren-9-ylmethoxy)methanimidate

N-[(2R)-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-1-oxo-1-prop-2-enoxypropan-2-yl]-1-(9H-fluoren-9-ylmethoxy)methanimidate (PubChem CID 146031108) has the molecular formula C30H29N2O9- and a molecular weight of 561.57 g/mol. Its IUPAC name is N-[(2R)-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-1-oxo-1-prop-2-enoxypropan-2-yl]-1-(9H-fluoren-9-ylmethoxy)methanimidate.

Molecular Properties

Compound NameN-[(2R)-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-1-oxo-1-prop-2-enoxypropan-2-yl]-1-(9H-fluoren-9-ylmethoxy)methanimidate
PubChem CID146031108
Molecular FormulaC30H29N2O9-
Molecular Weight561.57 g/mol
Exact Mass561.19
IUPAC NameN-[(2R)-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-1-oxo-1-prop-2-enoxypropan-2-yl]-1-(9H-fluoren-9-ylmethoxy)methanimidate
SMILESC=CCOC(=O)[C@@H](COCc1cc(OC)c(OC)cc1[N+](=O)[O-])/N=C(\[O-])OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H30N2O9/c1-4-13-40-29(33)25(18-39-16-19-14-27(37-2)28(38-3)15-26(19)32(35)36)31-30(34)41-17-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h4-12,14-15,24-25H,1,13,16-18H2,2-3H3,(H,31,34)/p-1/t25-/m1/s1
InChIKeyRFPFIZBKXMAOQH-RUZDIDTESA-M
XLogP3.77
TPSA141.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.57
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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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Related Compounds

6-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 155885838
1-(9H-fluoren-9-ylmethoxy)-N-(1-methoxy-1-oxopentan-2-yl)methanimidate
CID 58785977
methyl (2S)-2-amino-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]propanoate
CID 135564323
4-[4-[2-amino-3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]-2-methoxy-5-nitrophenoxy]butanoic acid
CID 70042245
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane
CID 160819658
(4,5-dimethoxy-2-nitrophenyl)methyl N,N-dicyclohexylcarbamate
CID 67004053
prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoate
CID 71513076
(4,5-dimethoxy-2-nitrophenyl)methyl carbamoperoxoate
CID 155576632
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoate
CID 7021499
(4,5-dimethoxy-2-nitrophenyl)methyl 4-[1-(4-phenylbenzoyl)piperidin-4-yl]piperidine-1-carboxylate
CID 3599416
(4,5-dimethoxy-2-nitrophenyl)methyl N-methylcarbamate;ethane
CID 170600738

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-1-oxo-1-prop-2-enoxypropan-2-yl]-1-(9H-fluoren-9-ylmethoxy)methanimidate?
The IUPAC name of N-[(2R)-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-1-oxo-1-prop-2-enoxypropan-2-yl]-1-(9H-fluoren-9-ylmethoxy)methanimidate (CID 146031108) is N-[(2R)-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-1-oxo-1-prop-2-enoxypropan-2-yl]-1-(9H-fluoren-9-ylmethoxy)methanimidate.
What is the SMILES notation for N-[(2R)-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-1-oxo-1-prop-2-enoxypropan-2-yl]-1-(9H-fluoren-9-ylmethoxy)methanimidate?
The canonical SMILES for N-[(2R)-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-1-oxo-1-prop-2-enoxypropan-2-yl]-1-(9H-fluoren-9-ylmethoxy)methanimidate is C=CCOC(=O)[C@@H](COCc1cc(OC)c(OC)cc1[N+](=O)[O-])/N=C(\[O-])OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of N-[(2R)-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-1-oxo-1-prop-2-enoxypropan-2-yl]-1-(9H-fluoren-9-ylmethoxy)methanimidate?
The InChIKey is RFPFIZBKXMAOQH-RUZDIDTESA-M. The full InChI is InChI=1S/C30H30N2O9/c1-4-13-40-29(33)25(18-39-16-19-14-27(37-2)28(38-3)15-26(19)32(35)36)31-30(34)41-17-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h4-12,14-15,24-25H,1,13,16-18H2,2-3H3,(H,31,34)/p-1/t25-/m1/s1.
What are the key properties of N-[(2R)-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-1-oxo-1-prop-2-enoxypropan-2-yl]-1-(9H-fluoren-9-ylmethoxy)methanimidate?
N-[(2R)-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-1-oxo-1-prop-2-enoxypropan-2-yl]-1-(9H-fluoren-9-ylmethoxy)methanimidate has a molecular weight of 561.57 g/mol, XLogP of 3.77, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-1-oxo-1-prop-2-enoxypropan-2-yl]-1-(9H-fluoren-9-ylmethoxy)methanimidate is sourced from PubChem (CID 146031108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).