ethyl 2-[[2-[4-(methoxycarbonylamino)-2-nitrophenyl]-2-oxoethyl]carbamoyl]pent-4-enoate

C18H21N3O8 — CID 129080418

IUPACethyl 2-[[2-[4-(methoxycarbonylamino)-2-nitrophenyl]-2-oxoethyl]carbamoyl]pent-4-enoate
SMILESC=CCC(C(=O)NCC(=O)c1ccc(NC(=O)OC)cc1[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C18H21N3O8/c1-4-6-13(17(24)29-5-2)16(23)19-10-15(22)12-8-7-11(20-18(25)28-3)9-14(12)21(26)27/h4,7-9,13H,1,5-6,10H2,2-3H3,(H,19,23)(H,20,25)
InChIKeyXTGGMFONRXXQRP-UHFFFAOYSA-N
MW407.38 g/mol
LogP1.83
Rot. Bonds10

About ethyl 2-[[2-[4-(methoxycarbonylamino)-2-nitrophenyl]-2-oxoethyl]carbamoyl]pent-4-enoate

ethyl 2-[[2-[4-(methoxycarbonylamino)-2-nitrophenyl]-2-oxoethyl]carbamoyl]pent-4-enoate (PubChem CID 129080418) has the molecular formula C18H21N3O8 and a molecular weight of 407.38 g/mol. Its IUPAC name is ethyl 2-[[2-[4-(methoxycarbonylamino)-2-nitrophenyl]-2-oxoethyl]carbamoyl]pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-(methoxycarbonylamino)-2-nitrophenyl]-2-oxoethyl]carbamoyl]pent-4-enoate
PubChem CID129080418
Molecular FormulaC18H21N3O8
Molecular Weight407.38 g/mol
Exact Mass407.13
IUPAC Nameethyl 2-[[2-[4-(methoxycarbonylamino)-2-nitrophenyl]-2-oxoethyl]carbamoyl]pent-4-enoate
SMILESC=CCC(C(=O)NCC(=O)c1ccc(NC(=O)OC)cc1[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C18H21N3O8/c1-4-6-13(17(24)29-5-2)16(23)19-10-15(22)12-8-7-11(20-18(25)28-3)9-14(12)21(26)27/h4,7-9,13H,1,5-6,10H2,2-3H3,(H,19,23)(H,20,25)
InChIKeyXTGGMFONRXXQRP-UHFFFAOYSA-N
XLogP1.83
TPSA153.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

[4-(2-aminoacetyl)-3-nitrophenyl]carbamic acid
CID 129080463
tert-butyl N-[(1E)-1-[4-(methoxycarbonylamino)-2-nitrophenyl]-3-oxohepta-1,6-dien-4-yl]carbamate
CID 126606795
methyl N-(4-bromo-3-nitrophenyl)carbamate
CID 116656693
ethyl N-(3-chloro-4-nitrophenyl)carbamate
CID 22921588
tert-butyl N-[(1S)-1-[5-[4-(methoxycarbonylamino)-2-nitrophenyl]-1H-imidazol-2-yl]but-3-enyl]carbamate
CID 131736630
2-hydroxyethyl N-(4-methyl-3-nitrophenyl)carbamate
CID 79345948
2-amino-N-(4-methyl-3-nitrophenyl)butanamide
CID 43649478
ethyl 2-(4-acetamido-2-nitrophenyl)-2-cyanoacetate
CID 11694968
ethyl N-[4-(ethylamino)-2-nitrophenyl]carbamate
CID 144511742
methyl 4-(1-ethoxyethenyl)-2-nitrobenzoate
CID 59164476
3-ethoxy-4-nitro-N-pent-4-en-2-ylaniline
CID 115886049
(3-nitro-4-propylphenyl)carbamic acid
CID 67247767

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-(methoxycarbonylamino)-2-nitrophenyl]-2-oxoethyl]carbamoyl]pent-4-enoate?
The IUPAC name of ethyl 2-[[2-[4-(methoxycarbonylamino)-2-nitrophenyl]-2-oxoethyl]carbamoyl]pent-4-enoate (CID 129080418) is ethyl 2-[[2-[4-(methoxycarbonylamino)-2-nitrophenyl]-2-oxoethyl]carbamoyl]pent-4-enoate.
What is the SMILES notation for ethyl 2-[[2-[4-(methoxycarbonylamino)-2-nitrophenyl]-2-oxoethyl]carbamoyl]pent-4-enoate?
The canonical SMILES for ethyl 2-[[2-[4-(methoxycarbonylamino)-2-nitrophenyl]-2-oxoethyl]carbamoyl]pent-4-enoate is C=CCC(C(=O)NCC(=O)c1ccc(NC(=O)OC)cc1[N+](=O)[O-])C(=O)OCC.
What is the InChIKey of ethyl 2-[[2-[4-(methoxycarbonylamino)-2-nitrophenyl]-2-oxoethyl]carbamoyl]pent-4-enoate?
The InChIKey is XTGGMFONRXXQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O8/c1-4-6-13(17(24)29-5-2)16(23)19-10-15(22)12-8-7-11(20-18(25)28-3)9-14(12)21(26)27/h4,7-9,13H,1,5-6,10H2,2-3H3,(H,19,23)(H,20,25).
What are the key properties of ethyl 2-[[2-[4-(methoxycarbonylamino)-2-nitrophenyl]-2-oxoethyl]carbamoyl]pent-4-enoate?
ethyl 2-[[2-[4-(methoxycarbonylamino)-2-nitrophenyl]-2-oxoethyl]carbamoyl]pent-4-enoate has a molecular weight of 407.38 g/mol, XLogP of 1.83, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-(methoxycarbonylamino)-2-nitrophenyl]-2-oxoethyl]carbamoyl]pent-4-enoate is sourced from PubChem (CID 129080418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).