2-[2-[3-[2-(methoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]ethyl 2-methylprop-2-enoate

C21H30N2O6 — CID 176797628

IUPAC2-[2-[3-[2-(methoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)NC(C)(C)c1cccc(C(C)(C)NC(=O)OC)c1
InChIInChI=1S/C21H30N2O6/c1-14(2)17(24)28-11-12-29-19(26)23-21(5,6)16-10-8-9-15(13-16)20(3,4)22-18(25)27-7/h8-10,13H,1,11-12H2,2-7H3,(H,22,25)(H,23,26)
InChIKeySIKAORWILDBJAK-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.36
Rot. Bonds8

About 2-[2-[3-[2-(methoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]ethyl 2-methylprop-2-enoate

2-[2-[3-[2-(methoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]ethyl 2-methylprop-2-enoate (PubChem CID 176797628) has the molecular formula C21H30N2O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-[2-[3-[2-(methoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-[3-[2-(methoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]ethyl 2-methylprop-2-enoate
PubChem CID176797628
Molecular FormulaC21H30N2O6
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Name2-[2-[3-[2-(methoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)NC(C)(C)c1cccc(C(C)(C)NC(=O)OC)c1
InChIInChI=1S/C21H30N2O6/c1-14(2)17(24)28-11-12-29-19(26)23-21(5,6)16-10-8-9-15(13-16)20(3,4)22-18(25)27-7/h8-10,13H,1,11-12H2,2-7H3,(H,22,25)(H,23,26)
InChIKeySIKAORWILDBJAK-UHFFFAOYSA-N
XLogP3.36
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[3-[2-[1-(2-methylprop-2-enoyloxy)butan-2-yloxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl 2-methylprop-2-enoate
CID 122597647
4-[2-[3-[2-(2-prop-2-enoyloxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl prop-2-enoate
CID 122597569
2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxymethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 22967201
6-[2-(4-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]hexyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 19917583
[2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]-3-[2-(4-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl] 2-methylprop-2-enoate
CID 139759670
2-methoxypropyl N-[2-[3-(2-acetamidopropan-2-yl)phenyl]propan-2-yl]carbamate
CID 59102822
[3-methyl-5-[2-(4-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]pentyl] N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 19917531
3-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-ylcarbamoyloxy]propyl N-[2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl]carbamate
CID 88854435
2-(2-phenylpropan-2-ylamino)ethyl 2-methylprop-2-enoate;hydrochloride
CID 173000095
2-[(3-methylphenyl)carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 164980144
cyclopropylmethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 22966825
2-sulfanylethyl N-(2-phenylpropan-2-yl)carbamate
CID 88875751

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(methoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-[3-[2-(methoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]ethyl 2-methylprop-2-enoate (CID 176797628) is 2-[2-[3-[2-(methoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-[3-[2-(methoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-[3-[2-(methoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(=O)NC(C)(C)c1cccc(C(C)(C)NC(=O)OC)c1.
What is the InChIKey of 2-[2-[3-[2-(methoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]ethyl 2-methylprop-2-enoate?
The InChIKey is SIKAORWILDBJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O6/c1-14(2)17(24)28-11-12-29-19(26)23-21(5,6)16-10-8-9-15(13-16)20(3,4)22-18(25)27-7/h8-10,13H,1,11-12H2,2-7H3,(H,22,25)(H,23,26).
What are the key properties of 2-[2-[3-[2-(methoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]ethyl 2-methylprop-2-enoate?
2-[2-[3-[2-(methoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]ethyl 2-methylprop-2-enoate has a molecular weight of 406.48 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-(methoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 176797628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).