tert-butyl 2-[4-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-nitrobenzoyl]prop-2-enoate

C27H32N2O7 — CID 175271900

IUPACtert-butyl 2-[4-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-nitrobenzoyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)C(=O)c1ccc(-c2cccc(N(CC)C(=O)OC(C)(C)C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C27H32N2O7/c1-9-28(25(32)36-27(6,7)8)20-12-10-11-18(15-20)19-13-14-21(22(16-19)29(33)34)23(30)17(2)24(31)35-26(3,4)5/h10-16H,2,9H2,1,3-8H3
InChIKeyFTMLXJVCAUFWLK-UHFFFAOYSA-N
MW496.56 g/mol
LogP6.10
Rot. Bonds7

About tert-butyl 2-[4-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-nitrobenzoyl]prop-2-enoate

tert-butyl 2-[4-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-nitrobenzoyl]prop-2-enoate (PubChem CID 175271900) has the molecular formula C27H32N2O7 and a molecular weight of 496.56 g/mol. Its IUPAC name is tert-butyl 2-[4-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-nitrobenzoyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-nitrobenzoyl]prop-2-enoate
PubChem CID175271900
Molecular FormulaC27H32N2O7
Molecular Weight496.56 g/mol
Exact Mass496.22
IUPAC Nametert-butyl 2-[4-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-nitrobenzoyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)C(=O)c1ccc(-c2cccc(N(CC)C(=O)OC(C)(C)C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C27H32N2O7/c1-9-28(25(32)36-27(6,7)8)20-12-10-11-18(15-20)19-13-14-21(22(16-19)29(33)34)23(30)17(2)24(31)35-26(3,4)5/h10-16H,2,9H2,1,3-8H3
InChIKeyFTMLXJVCAUFWLK-UHFFFAOYSA-N
XLogP6.10
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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

tert-butyl N-ethyl-N-(3-fluoro-4-nitrophenyl)carbamate
CID 125115881
tert-butyl 2-[4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]prop-2-enoate
CID 175289476
tert-butyl N-ethyl-N-(3-methylsulfanylphenyl)carbamate
CID 139972373
tert-butyl N-[2-(dimethylamino)-2-oxoethyl]-N-(3-nitrophenyl)carbamate
CID 19104095
tert-butyl 2-(4-fluoro-3-nitrobenzoyl)prop-2-enoate
CID 175270474
tert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-ethylcarbamate
CID 134413306
tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-nitrobenzoate
CID 91607292
4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoic acid
CID 176835886
4-(3-ethoxyphenyl)-2-nitrobenzoic acid
CID 53226326
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-nitro-4-pyrimidin-5-ylphenyl)carbamate
CID 168792520
4-(3-ethylphenyl)-2-nitrobenzoic acid
CID 166594103
tert-butyl N-ethyl-N-[4-(hydroxymethyl)phenyl]carbamate
CID 69212492

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-nitrobenzoyl]prop-2-enoate?
The IUPAC name of tert-butyl 2-[4-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-nitrobenzoyl]prop-2-enoate (CID 175271900) is tert-butyl 2-[4-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-nitrobenzoyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 2-[4-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-nitrobenzoyl]prop-2-enoate?
The canonical SMILES for tert-butyl 2-[4-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-nitrobenzoyl]prop-2-enoate is C=C(C(=O)OC(C)(C)C)C(=O)c1ccc(-c2cccc(N(CC)C(=O)OC(C)(C)C)c2)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 2-[4-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-nitrobenzoyl]prop-2-enoate?
The InChIKey is FTMLXJVCAUFWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O7/c1-9-28(25(32)36-27(6,7)8)20-12-10-11-18(15-20)19-13-14-21(22(16-19)29(33)34)23(30)17(2)24(31)35-26(3,4)5/h10-16H,2,9H2,1,3-8H3.
What are the key properties of tert-butyl 2-[4-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-nitrobenzoyl]prop-2-enoate?
tert-butyl 2-[4-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-nitrobenzoyl]prop-2-enoate has a molecular weight of 496.56 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-nitrobenzoyl]prop-2-enoate is sourced from PubChem (CID 175271900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).